
                                 *****************
                                 * O   R   C   A *
                                 *****************

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                                     ,,################,,,,,                         
                               ,,#################################,,                 
                          ,,##########################################,,             
                       ,#########################################, ''#####,          
                    ,#############################################,,   '####,        
                  ,##################################################,,,,####,       
                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ######   ,####,        
            ##       ##  ##   ,#'  ##            #'  '#       #        #'  '#        
            ##       ##  #######   ##           ,######,      #####,   #    #        
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,         ##   #,  ,#        
             '#######'   ##     ##  '#######'  #'      '#     #####' # '####'        



                  #######################################################
                  #                        -***-                        #
                  #          Department of theory and spectroscopy      #
                  #    Directorship and core code : Frank Neese         #
                  #        Max Planck Institute fuer Kohlenforschung    #
                  #                Kaiser Wilhelm Platz 1               #
                  #                 D-45470 Muelheim/Ruhr               #
                  #                      Germany                        #
                  #                                                     #
                  #                  All rights reserved                #
                  #                        -***-                        #
                  #######################################################


                         Program Version 5.0.3 -  RELEASE  -


 With contributions from (in alphabetic order):
   Daniel Aravena         : Magnetic Suceptibility
   Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
   Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum
   Ute Becker             : Parallelization
   Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD
   Martin Brehm           : Molecular dynamics
   Dmytro Bykov           : SCF Hessian
   Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE
   Dipayan Datta          : RHF DLPNO-CCSD density
   Achintya Kumar Dutta   : EOM-CC, STEOM-CC
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Miquel Garcia          : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
   Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
   Lee Huntington         : MR-EOM, pCC
   Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
   Marcus Kettner         : VPT2
   Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
   Simone Kossmann        : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
   Martin Krupicka        : Initial AUTO-CI
   Lucas Lang             : DCDCAS
   Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC
   Dagmar Lenk            : GEPOL surface, SMD
   Dimitrios Liakos       : Extrapolation schemes; Compound Job, initial MDCI parallelization
   Dimitrios Manganas     : Further ROCIS development; embedding schemes
   Dimitrios Pantazis     : SARC Basis sets
   Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
   Taras Petrenko         : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
   Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient
   Christoph Reimann      : Effective Core Potentials
   Marius Retegan         : Local ZFS, SOC
   Christoph Riplinger    : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
   Tobias Risthaus        : Range-separated hybrids, TD-DFT gradient, RPA, STAB
   Michael Roemelt        : Original ROCIS implementation
   Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density
   Barbara Sandhoefer     : DKH picture change effects
   Avijit Sen             : IP-ROCIS
   Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
   Bernardo de Souza      : ESD, SOC TD-DFT
   Georgi Stoychev        : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
   Willem Van den Heuvel  : Paramagnetic NMR
   Boris Wezisla          : Elementary symmetry handling
   Frank Wennmohs         : Technical directorship


 We gratefully acknowledge several colleagues who have allowed us to
 interface, adapt or use parts of their codes:
   Stefan Grimme, W. Hujo, H. Kruse, P. Pracht,  : VdW corrections, initial TS optimization,
                  C. Bannwarth, S. Ehlert          DFT functionals, gCP, sTDA/sTD-DF
   Ed Valeev, F. Pavosevic, A. Kumar             : LibInt (2-el integral package), F12 methods
   Garnet Chan, S. Sharma, J. Yang, R. Olivares  : DMRG
   Ulf Ekstrom                                   : XCFun DFT Library
   Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
   Jiri Pittner, Ondrej Demel                    : Mk-CCSD
   Frank Weinhold                                : gennbo (NPA and NBO analysis)
   Christopher J. Cramer and Donald G. Truhlar   : smd solvation model
   Lars Goerigk                                  : TD-DFT with DH, B97 family of functionals
   V. Asgeirsson, H. Jonsson                     : NEB implementation
   FAccTs GmbH                                   : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
                                                   MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
                                                   LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
                                                   nearIR, NL-DFT gradient (VV10), updates on ESD,
                                                   ML-optimized integration grids
   S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library
   Liviu Ungur et al                             : ANISO software


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 Your ORCA version has been built with support for libXC version: 5.1.0
 For citations please refer to: https://tddft.org/programs/libxc/

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.15  USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
        Core in use  :  SkylakeX
   Copyright (c) 2011-2014, The OpenBLAS Project


================================================================================

----- Orbital basis set information -----
Your calculation utilizes the basis: def2-TZVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
   F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).

----- AuxC basis set information -----
Your calculation utilizes the auxiliary basis: def2-TZVP/C
  H-La, Hf-Rn : A. Hellweg, C. Hattig, S. Hofener and W. Klopper, Theor. Chem. Acc. 117, 587 (2007).
        Ce-Lu : J. Chmela and M. E. Harding, Mol. Phys. (2018).

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================


WARNING: The frozen-core approximation for MP2-gradient calculations is turned on by default.

WARNING: Post HF methods need fully converged wavefunctions
  ===> : Setting SCFConvForced true
         You can overwrite this default with %scf ConvForced false 


INFO   : the flag for use of the SHARK integral package has been found!

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  14.11  18.94  19.57  #1
| 14>   C  13.39  20.22  19.99  #2
| 15>   C  12.95  20.09  21.48  #3
| 16>   C  13.45  18.76  21.99  #4
| 17>   C  14.39  18.14  20.9  #5
| 18>   H  15  19.23  18.96  #6
| 19>   H  13.48  18.33  19.07  #7
| 20>   H  12.5  20.39  19.42  #8
| 21>   H  14.01  21.11  19.92  #9
| 22>   H  11.88  20.07  21.44  #10
| 23>   H  13.25  20.97  22.09  #11
| 24>   H  12.57  18.1  22.08  #12
| 25>   H  13.87  18.81  23.01  #13
| 26>   H  14.26  17.08  20.76  #14
| 27>   H  15.43  18.2  21.18  #15
| 28>   C  17.31  18.84  16.27  #16
| 29>   C  17.85  19.94  15.29  #17
| 30>   C  18.89  20.72  16.07  #18
| 31>   C  18.79  20.3  17.54  #19
| 32>   C  18.05  18.94  17.64  #20
| 33>   H  17.48  17.81  15.87  #21
| 34>   H  16.24  18.94  16.52  #22
| 35>   H  17.03  20.6  15.01  #23
| 36>   H  18.41  19.6  14.43  #24
| 37>   H  18.56  21.79  15.92  #25
| 38>   H  19.88  20.63  15.64  #26
| 39>   H  18.28  21.17  18.03  #27
| 40>   H  19.79  20.18  17.95  #28
| 41>   H  17.33  19.02  18.45  #29
| 42>   H  18.66  18.06  17.81  #30
| 43>   C  15.18  23.83  15.17  #31
| 44>   C  16.41  24.37  15.98  #32
| 45>   C  16.58  23.4  17.2  #33
| 46>   C  15.66  22.18  17.06  #34
| 47>   C  14.76  22.51  15.82  #35
| 48>   H  15.51  23.74  14.1  #36
| 49>   H  14.33  24.49  15.23  #37
| 50>   H  16.31  25.42  16.26  #38
| 51>   H  17.3  24.41  15.41  #39
| 52>   H  16.25  24.06  17.98  #40
| 53>   H  17.6  23.13  17.33  #41
| 54>   H  14.95  22.17  17.86  #42
| 55>   H  16.14  21.17  16.97  #43
| 56>   H  13.74  22.42  16.14  #44
| 57>   H  14.89  21.72  15.08  #45
| 58>   C  20.67  26.15  16.81  #46
| 59>   C  22.16  25.7  16.89  #47
| 60>   C  22.49  25.09  15.56  #48
| 61>   C  21.45  25.39  14.51  #49
| 62>   C  20.23  26  15.31  #50
| 63>   H  20.62  27.19  17.1  #51
| 64>   H  20.08  25.59  17.48  #52
| 65>   H  22.16  24.94  17.67  #53
| 66>   H  22.83  26.46  17.03  #54
| 67>   H  22.34  24.03  15.64  #55
| 68>   H  23.53  25.31  15.28  #56
| 69>   H  21.19  24.46  14.01  #57
| 70>   H  21.89  26.06  13.76  #58
| 71>   H  19.37  25.35  15.39  #59
| 72>   H  20.01  26.98  14.91  #60
| 73>   C  15.99  23.44  11.48  #61
| 74>   C  16.46  23.04  10.06  #62
| 75>   C  15.8  21.69  9.69  #63
| 76>   C  15.23  21.11  10.97  #64
| 77>   C  15.38  22.12  12.1  #65
| 78>   H  15.21  24.14  11.31  #66
| 79>   H  16.89  23.76  12.06  #67
| 80>   H  17.51  22.75  10.02  #68
| 81>   H  16.15  23.82  9.33  #69
| 82>   H  16.58  20.97  9.26  #70
| 83>   H  15.02  21.91  8.96  #71
| 84>   H  15.8  20.2  11.06  #72
| 85>   H  14.14  20.93  10.79  #73
| 86>   H  16.09  21.74  12.92  #74
| 87>   H  14.47  22.33  12.58  #75
| 88>   C  16.34  27.68  14.75  #76
| 89>   C  16.32  28.77  13.76  #77
| 90>   C  17.59  29.63  13.99  #78
| 91>   C  18.22  29.28  15.3  #79
| 92>   C  17.32  28.1  15.87  #80
| 93>   H  16.65  26.81  14.24  #81
| 94>   H  15.36  27.5  15.15  #82
| 95>   H  15.42  29.36  13.98  #83
| 96>   H  16.21  28.47  12.72  #84
| 97>   H  17.33  30.69  14.06  #85
| 98>   H  18.31  29.58  13.13  #86
| 99>   H  18.41  30.17  15.95  #87
|100>   H  19.18  28.8  15.18  #88
|101>   H  16.88  28.36  16.84  #89
|102>   H  18.02  27.26  16.08  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

                     *******************************
                     * Energy+Gradient Calculation *
                     *******************************

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     14.110000   18.940000   19.570000
  C     13.390000   20.220000   19.990000
  C     12.950000   20.090000   21.480000
  C     13.450000   18.760000   21.990000
  C     14.390000   18.140000   20.900000
  H     15.000000   19.230000   18.960000
  H     13.480000   18.330000   19.070000
  H     12.500000   20.390000   19.420000
  H     14.010000   21.110000   19.920000
  H     11.880000   20.070000   21.440000
  H     13.250000   20.970000   22.090000
  H     12.570000   18.100000   22.080000
  H     13.870000   18.810000   23.010000
  H     14.260000   17.080000   20.760000
  H     15.430000   18.200000   21.180000
  C     17.310000   18.840000   16.270000
  C     17.850000   19.940000   15.290000
  C     18.890000   20.720000   16.070000
  C     18.790000   20.300000   17.540000
  C     18.050000   18.940000   17.640000
  H     17.480000   17.810000   15.870000
  H     16.240000   18.940000   16.520000
  H     17.030000   20.600000   15.010000
  H     18.410000   19.600000   14.430000
  H     18.560000   21.790000   15.920000
  H     19.880000   20.630000   15.640000
  H     18.280000   21.170000   18.030000
  H     19.790000   20.180000   17.950000
  H     17.330000   19.020000   18.450000
  H     18.660000   18.060000   17.810000
  C     15.180000   23.830000   15.170000
  C     16.410000   24.370000   15.980000
  C     16.580000   23.400000   17.200000
  C     15.660000   22.180000   17.060000
  C     14.760000   22.510000   15.820000
  H     15.510000   23.740000   14.100000
  H     14.330000   24.490000   15.230000
  H     16.310000   25.420000   16.260000
  H     17.300000   24.410000   15.410000
  H     16.250000   24.060000   17.980000
  H     17.600000   23.130000   17.330000
  H     14.950000   22.170000   17.860000
  H     16.140000   21.170000   16.970000
  H     13.740000   22.420000   16.140000
  H     14.890000   21.720000   15.080000
  C     20.670000   26.150000   16.810000
  C     22.160000   25.700000   16.890000
  C     22.490000   25.090000   15.560000
  C     21.450000   25.390000   14.510000
  C     20.230000   26.000000   15.310000
  H     20.620000   27.190000   17.100000
  H     20.080000   25.590000   17.480000
  H     22.160000   24.940000   17.670000
  H     22.830000   26.460000   17.030000
  H     22.340000   24.030000   15.640000
  H     23.530000   25.310000   15.280000
  H     21.190000   24.460000   14.010000
  H     21.890000   26.060000   13.760000
  H     19.370000   25.350000   15.390000
  H     20.010000   26.980000   14.910000
  C     15.990000   23.440000   11.480000
  C     16.460000   23.040000   10.060000
  C     15.800000   21.690000    9.690000
  C     15.230000   21.110000   10.970000
  C     15.380000   22.120000   12.100000
  H     15.210000   24.140000   11.310000
  H     16.890000   23.760000   12.060000
  H     17.510000   22.750000   10.020000
  H     16.150000   23.820000    9.330000
  H     16.580000   20.970000    9.260000
  H     15.020000   21.910000    8.960000
  H     15.800000   20.200000   11.060000
  H     14.140000   20.930000   10.790000
  H     16.090000   21.740000   12.920000
  H     14.470000   22.330000   12.580000
  C     16.340000   27.680000   14.750000
  C     16.320000   28.770000   13.760000
  C     17.590000   29.630000   13.990000
  C     18.220000   29.280000   15.300000
  C     17.320000   28.100000   15.870000
  H     16.650000   26.810000   14.240000
  H     15.360000   27.500000   15.150000
  H     15.420000   29.360000   13.980000
  H     16.210000   28.470000   12.720000
  H     17.330000   30.690000   14.060000
  H     18.310000   29.580000   13.130000
  H     18.410000   30.170000   15.950000
  H     19.180000   28.800000   15.180000
  H     16.880000   28.360000   16.840000
  H     18.020000   27.260000   16.080000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   26.664036   35.791413   36.981940
   1 C     6.0000    0    12.011   25.303433   38.210262   37.775625
   2 C     6.0000    0    12.011   24.471953   37.964598   40.591317
   3 C     6.0000    0    12.011   25.416817   35.451262   41.555078
   4 C     6.0000    0    12.011   27.193159   34.279632   39.495276
   5 H     1.0000    0     1.008   28.345892   36.339434   35.829207
   6 H     1.0000    0     1.008   25.473508   34.638680   36.037077
   7 H     1.0000    0     1.008   23.621577   38.531516   36.698482
   8 H     1.0000    0     1.008   26.475063   39.892119   37.643345
   9 H     1.0000    0     1.008   22.449946   37.926804   40.515728
  10 H     1.0000    0     1.008   25.038871   39.627557   41.744050
  11 H     1.0000    0     1.008   23.753858   34.204043   41.725153
  12 H     1.0000    0     1.008   26.210501   35.545749   43.482598
  13 H     1.0000    0     1.008   26.947495   32.276522   39.230715
  14 H     1.0000    0     1.008   29.158474   34.393016   40.024400
  15 C     6.0000    0    12.011   32.711159   35.602440   30.745844
  16 C     6.0000    0    12.011   33.731611   37.681139   28.893913
  17 C     6.0000    0    12.011   35.696927   39.155125   30.367899
  18 C     6.0000    0    12.011   35.507954   38.361441   33.145796
  19 C     6.0000    0    12.011   34.109557   35.791413   33.334769
  20 H     1.0000    0     1.008   33.032413   33.656022   29.989954
  21 H     1.0000    0     1.008   30.689152   35.791413   31.218276
  22 H     1.0000    0     1.008   32.182036   38.928358   28.364789
  23 H     1.0000    0     1.008   34.789858   37.038632   27.268748
  24 H     1.0000    0     1.008   35.073317   41.177132   30.084440
  25 H     1.0000    0     1.008   37.567756   38.985050   29.555317
  26 H     1.0000    0     1.008   34.544194   40.005502   34.071762
  27 H     1.0000    0     1.008   37.397680   38.134673   33.920584
  28 H     1.0000    0     1.008   32.748954   35.942591   34.865447
  29 H     1.0000    0     1.008   35.262290   34.128454   33.656022
  30 C     6.0000    0    12.011   28.686043   45.032174   28.667145
  31 C     6.0000    0    12.011   31.010406   46.052626   30.197824
  32 C     6.0000    0    12.011   31.331659   44.219592   32.503290
  33 C     6.0000    0    12.011   29.593111   41.914126   32.238728
  34 C     6.0000    0    12.011   27.892358   42.537735   29.895467
  35 H     1.0000    0     1.008   29.309652   44.862098   26.645138
  36 H     1.0000    0     1.008   27.079775   46.279393   28.780529
  37 H     1.0000    0     1.008   30.821433   48.036838   30.726947
  38 H     1.0000    0     1.008   32.692262   46.128215   29.120680
  39 H     1.0000    0     1.008   30.708050   45.466811   33.977276
  40 H     1.0000    0     1.008   33.259180   43.709365   32.748954
  41 H     1.0000    0     1.008   28.251406   41.895228   33.750509
  42 H     1.0000    0     1.008   30.500180   40.005502   32.068652
  43 H     1.0000    0     1.008   25.964837   42.367660   30.500180
  44 H     1.0000    0     1.008   28.138022   41.044852   28.497070
  45 C     6.0000    0    12.011   39.060639   49.416338   31.766296
  46 C     6.0000    0    12.011   41.876331   48.565962   31.917474
  47 C     6.0000    0    12.011   42.499941   47.413229   29.404139
  48 C     6.0000    0    12.011   40.534626   47.980147   27.419926
  49 C     6.0000    0    12.011   38.229160   49.132879   28.931707
  50 H     1.0000    0     1.008   38.966153   51.381654   32.314317
  51 H     1.0000    0     1.008   37.945701   48.358092   33.032413
  52 H     1.0000    0     1.008   41.876331   47.129770   33.391461
  53 H     1.0000    0     1.008   43.142448   50.002154   32.182036
  54 H     1.0000    0     1.008   42.216482   45.410119   29.555317
  55 H     1.0000    0     1.008   44.465256   47.828968   28.875015
  56 H     1.0000    0     1.008   40.043297   46.222701   26.475063
  57 H     1.0000    0     1.008   41.366105   49.246263   26.002632
  58 H     1.0000    0     1.008   36.603995   47.904557   29.082885
  59 H     1.0000    0     1.008   37.813420   50.984811   28.175817
  60 C     6.0000    0    12.011   30.216721   44.295181   21.694056
  61 C     6.0000    0    12.011   31.104892   43.539290   19.010645
  62 C     6.0000    0    12.011   29.857673   40.988160   18.311446
  63 C     6.0000    0    12.011   28.780529   39.892119   20.730296
  64 C     6.0000    0    12.011   29.063988   41.800742   22.865686
  65 H     1.0000    0     1.008   28.742734   45.617989   21.372803
  66 H     1.0000    0     1.008   31.917474   44.899893   22.790097
  67 H     1.0000    0     1.008   33.089105   42.991270   18.935056
  68 H     1.0000    0     1.008   30.519077   45.013277   17.631145
  69 H     1.0000    0     1.008   31.331659   39.627557   17.498864
  70 H     1.0000    0     1.008   28.383687   41.403900   16.931946
  71 H     1.0000    0     1.008   29.857673   38.172468   20.900371
  72 H     1.0000    0     1.008   26.720728   39.551968   20.390145
  73 H     1.0000    0     1.008   30.405693   41.082646   24.415262
  74 H     1.0000    0     1.008   27.344337   42.197585   23.772755
  75 C     6.0000    0    12.011   30.878125   52.307619   27.873460
  76 C     6.0000    0    12.011   30.840331   54.367421   26.002632
  77 C     6.0000    0    12.011   33.240283   55.992585   26.437269
  78 C     6.0000    0    12.011   34.430810   55.331181   28.912810
  79 C     6.0000    0    12.011   32.730057   53.101304   29.989954
  80 H     1.0000    0     1.008   31.463940   50.663558   26.909700
  81 H     1.0000    0     1.008   29.026193   51.967469   28.629351
  82 H     1.0000    0     1.008   29.139577   55.482359   26.418371
  83 H     1.0000    0     1.008   30.632461   53.800503   24.037316
  84 H     1.0000    0     1.008   32.748954   57.995695   26.569549
  85 H     1.0000    0     1.008   34.600886   55.898099   24.812104
  86 H     1.0000    0     1.008   34.789858   57.013037   30.141132
  87 H     1.0000    0     1.008   36.244947   54.424113   28.686043
  88 H     1.0000    0     1.008   31.898577   53.592633   31.822988
  89 H     1.0000    0     1.008   34.052865   51.513934   30.386796

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.527481587450     0.00000000     0.00000000
 C      2   1   0     1.559038165024   109.02268199     0.00000000
 C      3   2   1     1.509635717648   107.62933112     2.38563118
 C      4   3   2     1.567194946393   108.19359778     8.44992394
 H      1   2   3     1.117273466972   107.94448354   222.05262644
 H      1   2   3     1.009455298664   110.38922728    98.65159591
 H      2   1   3     1.070467187727   112.24486942   241.99372835
 H      2   1   3     1.086922260330   113.55176717   119.06796775
 H      3   2   1     1.070934171646   104.34971649   246.56547938
 H      3   2   1     1.111980215651   112.46682477   130.06073058
 H      4   3   2     1.103675676999   106.87653449   253.11400800
 H      4   3   2     1.104219181141   113.46244221   138.14052039
 H      5   4   3     1.077079384261   114.03832197   220.88245519
 H      5   4   3     1.078702924813   112.06995936   105.86620696
 C      6   1   2     3.567113679153   154.05281460   218.18680120
 C     16   6   1     1.569076161313   128.11307639   134.69101213
 C     17  16   6     1.516047492660   105.98786082    77.01106143
 C     18  17  16     1.532090075681   107.92841913   349.28458410
 C     19  18  17     1.551515388258   109.46728928    19.11223338
 H     16   6   1     1.117944542453   117.97111626   333.03154316
 H     16   6   1     1.103358509280    36.02310893    55.58696249
 H     17  16   6     1.089219904335   109.04189913   318.99742703
 H     17  16   6     1.081110540139   117.04078046   190.47725989
 H     18  17  16     1.129734482080   102.62671387   231.32740731
 H     18  17  16     1.083097410208   112.33480293   116.70522799
 H     19  18  17     1.121204709230   103.66782031   254.99863350
 H     19  18  17     1.087428158547   109.38931626   137.89482683
 H     20  19  18     1.086692228738   107.42889571   224.78868355
 H     20  19  18     1.084158659976   116.95213392   102.72936193
 C     23  17  16     3.725721406654   152.63468295   106.07493816
 C     31  23  17     1.568629975488    86.05873052     8.59990671
 C     32  31  23     1.567864790089   105.89333329   304.10193189
 C     33  32  31     1.534405422305   110.84853821     8.71084749
 C     31  23  17     1.530130713371    53.60482684   254.05147796
 H     31  23  17     1.123343224487    75.15338011   117.14445671
 H     31  23  17     1.077821877677   157.64623898   222.40762436
 H     32  31  23     1.091283647820   113.07050629   178.67909253
 H     32  31  23     1.057638879769   113.23882009    65.43589643
 H     33  32  31     1.073731810090    98.72263902   251.33786242
 H     33  32  31     1.063108649198   110.87370511   134.55323078
 H     34  33  32     1.069672847183   109.70450769   243.26643353
 H     34  33  32     1.121873433147   117.81347095   116.97184974
 H     35  31  23     1.072800074571   117.39099147   196.52880016
 H     35  31  23     1.090229333673   107.70050683   314.36152013
 C     39  32  31     4.042833164997   122.07968201   172.03235460
 C     46  39  32     1.558524943657   133.66415377   130.64191965
 C     47  46  39     1.499966666296   106.39387772    44.66819440
 C     48  47  46     1.508011936292   112.62843905    13.47963981
 C     46  39  32     1.570382119103    52.73963887   207.72572370
 H     46  39  32     1.080833012079   117.93592583   301.93380877
 H     46  39  32     1.053850084215    61.62623087    38.74525864
 H     47  46  39     1.089036271205   103.78399335   287.97675714
 H     47  46  39     1.022790301088   114.75545712   161.82444014
 H     48  47  46     1.073545527679   107.74186894   265.64842000
 H     48  47  46     1.099272486693   110.64671144   144.85883684
 H     49  48  47     1.087428158547   108.35513676   228.39145167
 H     49  48  47     1.097724920005   108.70595391   111.63862860
 H     50  46  39     1.080971785016   102.10222181   351.37919729
 H     50  46  39     1.081110540139   108.89525743   112.52383431
 C     36  31  23     2.680447723795   173.02835187   103.00995336
 C     61  36  31     1.548321672005   168.43929682   243.18236481
 C     62  61  36     1.547578754054   108.37121520    73.56058336
 C     63  62  61     1.516476178514   106.98577296   346.20918987
 C     64  63  62     1.522990479287   109.60916893     6.02335535
 H     61  36  31     1.061743848581    87.20048270    56.08560372
 H     61  36  31     1.117497203576    66.72528432   179.49970189
 H     62  61  66     1.090045870594   113.25274733   151.14424454
 H     62  61  66     1.112384825499   109.64032684    20.50268050
 H     63  62  61     1.145294721895   110.34755539   227.26042430
 H     63  62  61     1.090733698022   106.80054592   106.20351501
 H     64  63  62     1.077543502602   101.22529562   242.42401281
 H     64  63  62     1.119330156835   106.96531723   123.79294917
 H     65  64  63     1.149304137294   111.77410587   244.83525752
 H     65  64  63     1.050047617968   112.73317847   125.57062578
 C     38  32  31     2.718197932455   131.02856126   291.04307169
 C     76  38  32     1.472616718634   171.38498044    16.94361781
 C     77  76  38     1.550935201741   107.43446436   230.21309562
 C     78  77  76     1.495158854437   110.19183619   346.70452358
 C     76  38  32     1.546350542406    80.23927450   227.69756866
 H     76  38  32     1.055035544425    65.55389876   348.39673545
 H     76  38  32     1.073685242518    69.11966696   110.93867997
 H     77  76  81     1.098407938791   105.90595482   139.61496632
 H     77  76  81     1.087979779224   116.09759029    23.71228802
 H     78  77  76     1.093663568013   110.62546925   230.15863240
 H     78  77  76     1.122719911643   112.75832865   113.96732467
 H     79  78  77     1.118346994452   113.23680845   232.04507985
 H     79  78  77     1.080000000000   112.40991697   112.59472177
 H     80  76  38     1.096403210502   116.79892217   284.63764779
 H     80  76  38     1.113418160441   109.27679653    44.00462430

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.886521874889     0.00000000     0.00000000
 C      2   1   0     2.946155164226   109.02268199     0.00000000
 C      3   2   1     2.852798068341   107.62933112     2.38563118
 C      4   3   2     2.961569247148   108.19359778     8.44992394
 H      1   2   3     2.111340869274   107.94448354   222.05262644
 H      1   2   3     1.907594058910   110.38922728    98.65159591
 H      2   1   3     2.022889820153   112.24486942   241.99372835
 H      2   1   3     2.053985400886   113.55176717   119.06796775
 H      3   2   1     2.023772291870   104.34971649   246.56547938
 H      3   2   1     2.101338073920   112.46682477   130.06073058
 H      4   3   2     2.085644770199   106.87653449   253.11400800
 H      4   3   2     2.086671844180   113.46244221   138.14052039
 H      5   4   3     2.035385060746   114.03832197   220.88245519
 H      5   4   3     2.038453107756   112.06995936   105.86620696
 C      6   1   2     6.740867942163   154.05281460   218.18680120
 C     16   6   1     2.965124228146   128.11307639   134.69101213
 C     17  16   6     2.864914567145   105.98786082    77.01106143
 C     18  17  16     2.895230655536   107.92841913   349.28458410
 C     19  18  17     2.931939176371   109.46728928    19.11223338
 H     16   6   1     2.112609018148   117.97111626   333.03154316
 H     16   6   1     2.085045410070    36.02310893    55.58696249
 H     17  16   6     2.058327318809   109.04189913   318.99742703
 H     17  16   6     2.043002841359   117.04078046   190.47725989
 H     18  17  16     2.134888775178   102.62671387   231.32740731
 H     18  17  16     2.046757481653   112.33480293   116.70522799
 H     19  18  17     2.118769840508   103.66782031   254.99863350
 H     19  18  17     2.054941409967   109.38931626   137.89482683
 H     20  19  18     2.053550704176   107.42889571   224.78868355
 H     20  19  18     2.048762953073   116.95213392   102.72936193
 C     23  17  16     7.040593109864   152.63468295   106.07493816
 C     31  23  17     2.964281059132    86.05873052     8.59990671
 C     32  31  23     2.962835068286   105.89333329   304.10193189
 C     33  32  31     2.899606026561   110.84853821     8.71084749
 C     31  23  17     2.891527997372    53.60482684   254.05147796
 H     31  23  17     2.122811048676    75.15338011   117.14445671
 H     31  23  17     2.036788169959   157.64623898   222.40762436
 H     32  31  23     2.062227228807   113.07050629   178.67909253
 H     32  31  23     1.998647831352   113.23882009    65.43589643
 H     33  32  31     2.029059062350    98.72263902   251.33786242
 H     33  32  31     2.008984197588   110.87370511   134.55323078
 H     34  33  32     2.021388734067   109.70450769   243.26643353
 H     34  33  32     2.120033545569   117.81347095   116.97184974
 H     35  31  23     2.027298337390   117.39099147   196.52880016
 H     35  31  23     2.060234863808   107.70050683   314.36152013
 C     39  32  31     7.639847486978   122.07968201   172.03235460
 C     46  39  32     2.945185316396   133.66415377   130.64191965
 C     47  46  39     2.834526209311   106.39387772    44.66819440
 C     48  47  46     2.849729566277   112.62843905    13.47963981
 C     46  39  32     2.967592130713    52.73963887   207.72572370
 H     46  39  32     2.042478389331   117.93592583   301.93380877
 H     46  39  32     1.991488045376    61.62623087    38.74525864
 H     47  46  39     2.057980302484   103.78399335   287.97675714
 H     47  46  39     1.932793561487   114.75545712   161.82444014
 H     48  47  46     2.028707039610   107.74186894   265.64842000
 H     48  47  46     2.077323946404   110.64671144   144.85883684
 H     49  48  47     2.054941409967   108.35513676   228.39145167
 H     49  48  47     2.074399469190   108.70595391   111.63862860
 H     50  46  39     2.042740632176   102.10222181   351.37919729
 H     50  46  39     2.043002841359   108.89525743   112.52383431
 C     36  31  23     5.065312114266   173.02835187   103.00995336
 C     61  36  31     2.925903927304   168.43929682   243.18236481
 C     62  61  36     2.924500015838   108.37121520    73.56058336
 C     63  62  61     2.865724666007   106.98577296   346.20918987
 C     64  63  62     2.878034910423   109.60916893     6.02335535
 H     61  36  31     2.006405098194    87.20048270    56.08560372
 H     61  36  31     2.111763670181    66.72528432   179.49970189
 H     62  61  66     2.059888168835   113.25274733   151.14424454
 H     62  61  66     2.102102675723   109.64032684    20.50268050
 H     63  62  61     2.164293367007   110.34755539   227.26042430
 H     63  62  61     2.061187974300   106.80054592   106.20351501
 H     64  63  62     2.036262117304   101.22529562   242.42401281
 H     64  63  62     2.115227449857   106.96531723   123.79294917
 H     65  64  63     2.171870064067   111.77410587   244.83525752
 H     65  64  63     1.984302425536   112.73317847   125.57062578
 C     38  32  31     5.136649670130   131.02856126   291.04307169
 C     76  38  32     2.782842298452   171.38498044    16.94361781
 C     77  76  38     2.930842782749   107.43446436   230.21309562
 C     78  77  76     2.825440761592   110.19183619   346.70452358
 C     76  38  32     2.922179032188    80.23927450   227.69756866
 H     76  38  32     1.993728240516    65.55389876   348.39673545
 H     76  38  32     2.028971062391    69.11966696   110.93867997
 H     77  76  81     2.075690187641   105.90595482   139.61496632
 H     77  76  81     2.055983821977   116.09759029    23.71228802
 H     78  77  76     2.066724626193   110.62546925   230.15863240
 H     78  77  76     2.121633158106   112.75832865   113.96732467
 H     79  78  77     2.113369542208   113.23680845   232.04507985
 H     79  78  77     2.040904224635   112.40991697   112.59472177
 H     80  76  38     2.071901800202   116.79892217   284.63764779
 H     80  76  38     2.104055395768   109.27679653    44.00462430

---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
 Group   2 Type H   : 5s1p contracted to 3s1p pattern {311/1}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17C    basis set group =>   1
Atom  18C    basis set group =>   1
Atom  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

-------------------------
BASIS SET IN INPUT FORMAT
-------------------------

 # Basis set for element : H 
 NewGTO H 
 S 3 
   1      34.0613410000      0.0254393072
   2       5.1235746000      0.1900859489
   3       1.1646626000      0.8524411301
 S 1 
   1       0.3272304100      1.0000000000
 S 1 
   1       0.1030724100      1.0000000000
 P 1 
   1       0.8000000000      1.0000000000
  end;

 # Basis set for element : C 
 NewGTO C 
 S 6 
   1   13575.3496820000      0.0006064549
   2    2035.2333680000      0.0046979088
   3     463.2256235900      0.0243324776
   4     131.2001959800      0.0973999683
   5      42.8530158910      0.3019558425
   6      15.5841857660      0.6623360915
 S 2 
   1       6.2067138508      0.6559530854
   2       2.5764896527      0.3758563329
 S 1 
   1       0.5769633942      1.0000000000
 S 1 
   1       0.2297283136      1.0000000000
 S 1 
   1       0.0951644400      1.0000000000
 P 4 
   1      34.6972322440      0.0113272200
   2       7.9582622826      0.0761696592
   3       2.3780826883      0.3019225220
   4       0.8143320818      0.7278502735
 P 1 
   1       0.2888754725      1.0000000000
 P 1 
   1       0.1005682367      1.0000000000
 D 1 
   1       1.0970000000      1.0000000000
 D 1 
   1       0.3180000000      1.0000000000
 F 1 
   1       0.7610000000      1.0000000000
  end;

---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
 Group   2 Type H   : 5s2p1d contracted to 3s1p1d pattern {311/2/1}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17C    basis set group =>   1
Atom  18C    basis set group =>   1
Atom  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

-------------------------------------
AUXILIARY/J BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/J basis set for element : H 
 NewAuxJGTO H 
 S 3 
   1      15.6752927000      0.1007184237
   2       3.6063578000      0.3404257499
   3       1.2080016000      0.6491996172
 S 1 
   1       0.4726794000      1.0000000000
 S 1 
   1       0.2018100000      1.0000000000
 P 2 
   1       2.0281365000      0.5596620919
   2       0.5358730000      0.5596620919
 D 1 
   1       2.2165124000      1.0000000000
  end;

 # Auxiliary/J basis set for element : C 
 NewAuxJGTO C 
 S 7 
   1    1861.0916331000      0.0134602335
   2     642.9939764000      0.0299160374
   3     235.1105725000      0.1008649584
   4      90.7028894000      0.2370970548
   5      36.7794552000      0.3924037254
   6      15.6046273000      0.3195862154
   7       6.8907294000      0.0530104441
 S 1 
   1       3.1478850000     -1.0000000000
 S 1 
   1       1.4777287000      1.0000000000
 S 1 
   1       0.7076466000      1.0000000000
 S 1 
   1       0.3430122000      1.0000000000
 S 1 
   1       0.1669453000      1.0000000000
 P 2 
   1      13.5472892000     -0.6769313712
   2       5.4669419000     -0.3779500978
 P 1 
   1       2.1751721000      1.0000000000
 P 1 
   1       0.8582194000      1.0000000000
 P 1 
   1       0.3376720000      1.0000000000
 D 2 
   1       5.9287253000     -0.3533329857
   2       1.9809209000     -0.7456525731
 D 1 
   1       0.8055417000     -1.0000000000
 D 1 
   1       0.3531244000     -1.0000000000
 F 2 
   1       1.6755626000      0.6311076882
   2       0.5997536000      0.4968166032
 G 1 
   1       1.0024600000     -1.0000000000
  end;

---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 8s6p5d3f1g contracted to 8s6p4d3f1g pattern {11111111/111111/2111/111/1}
 Group   2 Type H   : 4s3p2d contracted to 4s2p1d pattern {1111/21/2}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17C    basis set group =>   1
Atom  18C    basis set group =>   1
Atom  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

-------------------------------------
AUXILIARY/C BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/C basis set for element : H 
 NewAuxCGTO H 
 S 1 
   1       9.3352160900      1.0000000000
 S 1 
   1       1.8611070400      1.0000000000
 S 1 
   1       0.5951246600      1.0000000000
 S 1 
   1       0.2644809900      1.0000000000
 P 2 
   1       2.4524982100      0.0844547495
   2       1.3540383000      0.9235458776
 P 1 
   1       0.5952239400      1.0000000000
 D 2 
   1       1.5816376600      1.0050058114
   2       0.6274396000     -0.0072040465
  end;

 # Auxiliary/C basis set for element : C 
 NewAuxCGTO C 
 S 1 
   1     281.4769331600      1.0000000000
 S 1 
   1      59.8626069100      1.0000000000
 S 1 
   1      23.2828449200      1.0000000000
 S 1 
   1       9.4336543900      1.0000000000
 S 1 
   1       3.3115794700      1.0000000000
 S 1 
   1       1.0743857900      1.0000000000
 S 1 
   1       0.4059170000      1.0000000000
 S 1 
   1       0.2068278200      1.0000000000
 P 1 
   1      24.7943227600      1.0000000000
 P 1 
   1       6.3790867800      1.0000000000
 P 1 
   1       2.7361982700      1.0000000000
 P 1 
   1       1.1318078500      1.0000000000
 P 1 
   1       0.4917128000      1.0000000000
 P 1 
   1       0.2376059100      1.0000000000
 D 2 
   1       9.0676879600      0.2778444250
   2       3.4116768900      0.7926293847
 D 1 
   1       1.4150161500      1.0000000000
 D 1 
   1       0.5879348600      1.0000000000
 D 1 
   1       0.2575308700      1.0000000000
 F 1 
   1       2.3870173500      1.0000000000
 F 1 
   1       1.1606799200      1.0000000000
 F 1 
   1       0.5528981700      1.0000000000
 G 1 
   1       1.2288470700      1.0000000000
  end;



           ************************************************************
           *        Program running with 16 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
                 |  |  |   _    _      __       _____    __    __             
                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - O R C A' S   B I G   F R I E N D -                    
                                      &                                       
                       - I N T E G R A L  F E E D E R -                       
                                                                              
 v1 FN, 2020, v2 2021                                                         
------------------------------------------------------------------------------


Reading SHARK input file MyMol.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...     90
Number of basis functions                   ...   1290
Number of shells                            ...    570
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... SEGMENTED contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2130
   # of shells in Aux-J                     ...    750
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... AVAILABLE
   # of basis functions in Aux-C            ...   3180
   # of shells in Aux-C                     ...   1080
   Maximum angular momentum in Aux-C        ...      4
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     82535
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    150752
          la=0 lb=0:  28933 shell pairs
          la=1 lb=0:  26083 shell pairs
          la=1 lb=1:   5928 shell pairs
          la=2 lb=0:   9533 shell pairs
          la=2 lb=1:   4217 shell pairs
          la=2 lb=2:    779 shell pairs
          la=3 lb=0:   4352 shell pairs
          la=3 lb=1:   1912 shell pairs
          la=3 lb=2:    652 shell pairs
          la=3 lb=3:    146 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2962.090088434136 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 118.7 MB


           ************************************************************
           *        Program running with 16 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
-------------------------------------------------------------------------------
                                 ORCA SCF
-------------------------------------------------------------------------------

------------
SCF SETTINGS
------------
Hamiltonian:
 Ab initio Hamiltonian  Method          .... Hartree-Fock(GTOs)
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2130
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2962.0900884341 Eh

Convergence Acceleration:
 DIIS                   CNVDIIS         .... on
   Start iteration      DIISMaxIt       ....    12
   Startup error        DIISStart       ....  0.200000
   # of expansion vecs  DIISMaxEq       ....     5
   Bias factor          DIISBfac        ....   1.050
   Max. coefficient     DIISMaxC        ....  10.000
 Trust-Rad. Augm. Hess. CNVTRAH         .... auto
   Auto Start mean grad. ratio tolernc. ....  1.125000
   Auto Start start iteration           ....    20
   Auto Start num. interpolation iter.  ....    10
   Max. Number of Micro iterations      ....    16
   Max. Number of Macro iterations      .... Maxiter - #DIIS iter
   Number of Davidson start vectors     ....     2
   Converg. threshold I  (grad. norm)   ....   1.000e-05
   Converg. threshold II (energy diff.) ....   1.000e-08
   Grad. Scal. Fac. for Micro threshold ....   0.100
   Minimum threshold for Micro iter.    ....   0.010
   NR start threshold (gradient norm)   ....   0.001
   Initial trust radius                 ....   0.400
   Minimum AH scaling param. (alpha)    ....   1.000
   Maximum AH scaling param. (alpha)    .... 1000.000
   Orbital update algorithm             .... Taylor
   White noise on init. David. guess    .... on
   Maximum white noise                  ....   0.010
   Quad. conv. algorithm                .... NR
 SOSCF                  CNVSOSCF        .... on
   Start iteration      SOSCFMaxIt      ....   150
   Startup grad/error   SOSCFStart      ....  0.003300
 Level Shifting         CNVShift        .... on
   Level shift para.    LevelShift      ....    0.2500
   Turn off err/grad.   ShiftErr        ....    0.0010
 Zerner damping         CNVZerner       .... off
 Static damping         CNVDamp         .... on
   Fraction old density DampFac         ....    0.7000
   Max. Damping (<1)    DampMax         ....    0.9800
   Min. Damping (>=0)   DampMin         ....    0.0000
   Turn off err/grad.   DampErr         ....    0.1000
 Fernandez-Rico         CNVRico         .... off

SCF Procedure:
 Maximum # iterations   MaxIter         ....   125
 SCF integral mode      SCFMode         .... Direct
   Integral package                     .... SHARK and LIBINT hybrid scheme
 Reset frequency        DirectResetFreq ....    20
 Integral Threshold     Thresh          ....  2.500e-11 Eh
 Primitive CutOff       TCut            ....  2.500e-12 Eh

Convergence Tolerance:
 Convergence Check Mode ConvCheckMode   .... Total+1el-Energy
 Convergence forced     ConvForced      .... 1
 Energy Change          TolE            ....  1.000e-08 Eh
 1-El. energy change                    ....  1.000e-05 Eh
 Orbital Gradient       TolG            ....  1.000e-05
 Orbital Rotation angle TolX            ....  1.000e-05
 DIIS Error             TolErr          ....  5.000e-07


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 4.801e-05
Time for diagonalization                   ...    0.258 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.245 sec
Total time needed                          ...    0.515 sec

Time for model grid setup =    0.949 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.9 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

GRIDX 1
-------
General Integration Accuracy     IntAcc      ... 3.816
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...    46717
Total number of batches                      ...      788
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
UseSFitting                                  ... on

GRIDX 2
-------
General Integration Accuracy     IntAcc      ... 4.020
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...    95163
Total number of batches                      ...     1535
Average number of points per batch           ...       61
Average number of grid points per atom       ...     1057
UseSFitting                                  ... on

GRIDX 3
-------
General Integration Accuracy     IntAcc      ... 4.338
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   205088
Total number of batches                      ...     3249
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2279
UseSFitting                                  ... on

Time for X-Grid setup             =    4.543 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4326379742   0.000000000000 0.03999135  0.00044000  0.2195229 0.7000
  1  -1170.0646337314  -0.631995757247 0.03205890  0.00035373  0.1624723 0.7000
                               ***Turning on DIIS***
  2  -1170.4392840184  -0.374650286976 0.02356035  0.00023830  0.1206316 0.7000
  3  -1174.7865985585  -4.347314540063 0.05927899  0.00052939  0.0889939 0.0000
  4  -1170.9898136591   3.796784899392 0.00518783  0.00009435  0.0072742 0.0000
                      *** Initiating the SOSCF procedure ***
                           *** Shutting down DIIS ***
                      *** Re-Reading the Fockian *** 
                      *** Removing any level shift *** 
ITER      Energy       Delta-E        Grad      Rot      Max-DP    RMS-DP
  5  -1171.23318805  -0.2433743880  0.001139  0.001139  0.002314  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20784053   0.0253475166  0.000345  0.000438  0.002820  0.000041
  7  -1171.20797100  -0.0001304688  0.000162  0.000353  0.000889  0.000015
  8  -1171.20799126  -0.0000202578  0.000042  0.000046  0.000315  0.000004
  9  -1171.20799246  -0.0000011995  0.000013  0.000013  0.000037  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  10 CYCLES          *
               *****************************************************

Old exchange energy                            =   -177.638442002 Eh
New exchange energy                            =   -177.638485669 Eh
Exchange energy change after final integration =     -0.000043667 Eh
Total energy after final integration           =  -1171.208036140 Eh
Final COS-X integration done in                =    43.222 sec

----------------
TOTAL SCF ENERGY
----------------

Total Energy       :        -1171.20803614 Eh          -31870.19091 eV

Components:
Nuclear Repulsion  :         2962.09008843 Eh           80602.56906 eV
Electronic Energy  :        -4133.29812457 Eh         -112472.75997 eV
One Electron Energy:        -7477.10184658 Eh         -203462.28507 eV
Two Electron Energy:         3343.80372200 Eh           90989.52509 eV
Max COSX asymmetry :            0.00000717 Eh               0.00020 eV

Virial components:
Potential Energy   :        -2342.15448903 Eh          -63733.26378 eV
Kinetic Energy     :         1170.94645289 Eh           31863.07287 eV
Virial Ratio       :            2.00022339


---------------
SCF CONVERGENCE
---------------

  Last Energy change         ...   -1.6026e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.5535e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0819e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.0743e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.1177e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (MyMol.gbw) ****
             **** DENSITY MyMol.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (MyMol.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (MyMol.gbw) ****
             **** DENSITY MyMol.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -11.216534      -305.2174 
   1   2.0000     -11.214333      -305.1575 
   2   2.0000     -11.212907      -305.1187 
   3   2.0000     -11.212874      -305.1178 
   4   2.0000     -11.212698      -305.1130 
   5   2.0000     -11.212074      -305.0960 
   6   2.0000     -11.211521      -305.0810 
   7   2.0000     -11.211486      -305.0801 
   8   2.0000     -11.210560      -305.0548 
   9   2.0000     -11.209966      -305.0387 
  10   2.0000     -11.209713      -305.0318 
  11   2.0000     -11.209544      -305.0272 
  12   2.0000     -11.209386      -305.0229 
  13   2.0000     -11.208777      -305.0063 
  14   2.0000     -11.208572      -305.0007 
  15   2.0000     -11.208495      -304.9987 
  16   2.0000     -11.207235      -304.9644 
  17   2.0000     -11.207094      -304.9605 
  18   2.0000     -11.206410      -304.9419 
  19   2.0000     -11.205538      -304.9182 
  20   2.0000     -11.205314      -304.9121 
  21   2.0000     -11.204171      -304.8810 
  22   2.0000     -11.203587      -304.8651 
  23   2.0000     -11.203521      -304.8633 
  24   2.0000     -11.203152      -304.8533 
  25   2.0000     -11.203124      -304.8525 
  26   2.0000     -11.202901      -304.8464 
  27   2.0000     -11.197471      -304.6987 
  28   2.0000     -11.196169      -304.6633 
  29   2.0000     -11.194705      -304.6234 
  30   2.0000      -1.111695       -30.2507 
  31   2.0000      -1.108288       -30.1580 
  32   2.0000      -1.107228       -30.1292 
  33   2.0000      -1.106477       -30.1088 
  34   2.0000      -1.104220       -30.0473 
  35   2.0000      -1.098019       -29.8786 
  36   2.0000      -0.974324       -26.5127 
  37   2.0000      -0.968232       -26.3469 
  38   2.0000      -0.965981       -26.2857 
  39   2.0000      -0.965123       -26.2623 
  40   2.0000      -0.962088       -26.1798 
  41   2.0000      -0.961018       -26.1506 
  42   2.0000      -0.959903       -26.1203 
  43   2.0000      -0.957637       -26.0586 
  44   2.0000      -0.955418       -25.9982 
  45   2.0000      -0.953349       -25.9419 
  46   2.0000      -0.948535       -25.8109 
  47   2.0000      -0.946076       -25.7440 
  48   2.0000      -0.782332       -21.2883 
  49   2.0000      -0.779862       -21.2211 
  50   2.0000      -0.777183       -21.1482 
  51   2.0000      -0.772983       -21.0339 
  52   2.0000      -0.772045       -21.0084 
  53   2.0000      -0.771387       -20.9905 
  54   2.0000      -0.766214       -20.8497 
  55   2.0000      -0.762734       -20.7551 
  56   2.0000      -0.762127       -20.7385 
  57   2.0000      -0.760606       -20.6972 
  58   2.0000      -0.758188       -20.6313 
  59   2.0000      -0.748770       -20.3751 
  60   2.0000      -0.672633       -18.3033 
  61   2.0000      -0.666956       -18.1488 
  62   2.0000      -0.665304       -18.1038 
  63   2.0000      -0.656111       -17.8537 
  64   2.0000      -0.654782       -17.8175 
  65   2.0000      -0.647077       -17.6079 
  66   2.0000      -0.641953       -17.4684 
  67   2.0000      -0.635270       -17.2866 
  68   2.0000      -0.631277       -17.1779 
  69   2.0000      -0.628904       -17.1133 
  70   2.0000      -0.627641       -17.0790 
  71   2.0000      -0.620537       -16.8857 
  72   2.0000      -0.589896       -16.0519 
  73   2.0000      -0.586488       -15.9592 
  74   2.0000      -0.585099       -15.9213 
  75   2.0000      -0.581584       -15.8257 
  76   2.0000      -0.580672       -15.8009 
  77   2.0000      -0.577607       -15.7175 
  78   2.0000      -0.573986       -15.6189 
  79   2.0000      -0.572680       -15.5834 
  80   2.0000      -0.568012       -15.4564 
  81   2.0000      -0.565546       -15.3893 
  82   2.0000      -0.562306       -15.3011 
  83   2.0000      -0.555603       -15.1187 
  84   2.0000      -0.491007       -13.3610 
  85   2.0000      -0.485879       -13.2214 
  86   2.0000      -0.484111       -13.1733 
  87   2.0000      -0.483437       -13.1550 
  88   2.0000      -0.482291       -13.1238 
  89   2.0000      -0.480060       -13.0631 
  90   2.0000      -0.479717       -13.0538 
  91   2.0000      -0.478372       -13.0172 
  92   2.0000      -0.476996       -12.9797 
  93   2.0000      -0.475451       -12.9377 
  94   2.0000      -0.475014       -12.9258 
  95   2.0000      -0.469240       -12.7687 
  96   2.0000      -0.468565       -12.7503 
  97   2.0000      -0.466713       -12.6999 
  98   2.0000      -0.466476       -12.6935 
  99   2.0000      -0.465396       -12.6641 
 100   2.0000      -0.463824       -12.6213 
 101   2.0000      -0.458603       -12.4792 
 102   2.0000      -0.456180       -12.4133 
 103   2.0000      -0.455449       -12.3934 
 104   2.0000      -0.454739       -12.3741 
 105   2.0000      -0.451721       -12.2919 
 106   2.0000      -0.450762       -12.2659 
 107   2.0000      -0.448252       -12.1976 
 108   2.0000      -0.447251       -12.1703 
 109   2.0000      -0.445921       -12.1341 
 110   2.0000      -0.444542       -12.0966 
 111   2.0000      -0.442537       -12.0421 
 112   2.0000      -0.440726       -11.9928 
 113   2.0000      -0.437592       -11.9075 
 114   2.0000      -0.433759       -11.8032 
 115   2.0000      -0.433446       -11.7947 
 116   2.0000      -0.433026       -11.7832 
 117   2.0000      -0.431217       -11.7340 
 118   2.0000      -0.427399       -11.6301 
 119   2.0000      -0.425565       -11.5802 
 120   0.0000       0.105609         2.8738 
 121   0.0000       0.121997         3.3197 
 122   0.0000       0.125033         3.4023 
 123   0.0000       0.132132         3.5955 
 124   0.0000       0.140730         3.8294 
 125   0.0000       0.144890         3.9427 
 126   0.0000       0.147793         4.0216 
 127   0.0000       0.152674         4.1545 
 128   0.0000       0.154833         4.2132 
 129   0.0000       0.159139         4.3304 
 130   0.0000       0.163030         4.4363 
 131   0.0000       0.167636         4.5616 
 132   0.0000       0.170738         4.6460 
 133   0.0000       0.174707         4.7540 
 134   0.0000       0.175337         4.7712 
 135   0.0000       0.178161         4.8480 
 136   0.0000       0.180929         4.9233 
 137   0.0000       0.184354         5.0165 
 138   0.0000       0.185646         5.0517 
 139   0.0000       0.188069         5.1176 
 140   0.0000       0.190406         5.1812 
 141   0.0000       0.191967         5.2237 
 142   0.0000       0.193774         5.2729 
 143   0.0000       0.196899         5.3579 
 144   0.0000       0.199107         5.4180 
 145   0.0000       0.202566         5.5121 
 146   0.0000       0.204524         5.5654 
 147   0.0000       0.209263         5.6943 
 148   0.0000       0.210261         5.7215 
 149   0.0000       0.213391         5.8067 
 150   0.0000       0.215732         5.8704 
 151   0.0000       0.220929         6.0118 
 152   0.0000       0.221612         6.0304 
 153   0.0000       0.226358         6.1595 
 154   0.0000       0.227834         6.1997 
 155   0.0000       0.230910         6.2834 
 156   0.0000       0.232453         6.3254 
 157   0.0000       0.236353         6.4315 
 158   0.0000       0.243355         6.6220 
 159   0.0000       0.247210         6.7269 
 160   0.0000       0.250140         6.8067 
 161   0.0000       0.252600         6.8736 
 162   0.0000       0.254719         6.9313 
 163   0.0000       0.256592         6.9822 
 164   0.0000       0.258901         7.0451 
 165   0.0000       0.262390         7.1400 
 166   0.0000       0.268826         7.3151 
 167   0.0000       0.270268         7.3544 
 168   0.0000       0.270897         7.3715 
 169   0.0000       0.273179         7.4336 
 170   0.0000       0.276913         7.5352 
 171   0.0000       0.278623         7.5817 
 172   0.0000       0.279264         7.5992 
 173   0.0000       0.282467         7.6863 
 174   0.0000       0.285147         7.7592 
 175   0.0000       0.288628         7.8540 
 176   0.0000       0.289274         7.8715 
 177   0.0000       0.292357         7.9554 
 178   0.0000       0.293401         7.9838 
 179   0.0000       0.296152         8.0587 
 180   0.0000       0.298240         8.1155 
 181   0.0000       0.300245         8.1701 
 182   0.0000       0.303064         8.2468 
 183   0.0000       0.307512         8.3678 
 184   0.0000       0.309789         8.4298 
 185   0.0000       0.310280         8.4431 
 186   0.0000       0.313611         8.5338 
 187   0.0000       0.317025         8.6267 
 188   0.0000       0.319663         8.6985 
 189   0.0000       0.322124         8.7654 
 190   0.0000       0.325085         8.8460 
 191   0.0000       0.326576         8.8866 
 192   0.0000       0.328236         8.9317 
 193   0.0000       0.331306         9.0153 
 194   0.0000       0.335823         9.1382 
 195   0.0000       0.339039         9.2257 
 196   0.0000       0.340808         9.2739 
 197   0.0000       0.344004         9.3608 
 198   0.0000       0.346601         9.4315 
 199   0.0000       0.350261         9.5311 
 200   0.0000       0.352843         9.6013 
 201   0.0000       0.354288         9.6407 
 202   0.0000       0.357827         9.7370 
 203   0.0000       0.361633         9.8405 
 204   0.0000       0.364314         9.9135 
 205   0.0000       0.364681         9.9235 
 206   0.0000       0.370330        10.0772 
 207   0.0000       0.371642        10.1129 
 208   0.0000       0.375606        10.2208 
 209   0.0000       0.380305        10.3486 
 210   0.0000       0.383342        10.4313 
 211   0.0000       0.384956        10.4752 
 212   0.0000       0.388175        10.5628 
 213   0.0000       0.388889        10.5822 
 214   0.0000       0.394790        10.7428 
 215   0.0000       0.399645        10.8749 
 216   0.0000       0.403709        10.9855 
 217   0.0000       0.406613        11.0645 
 218   0.0000       0.409927        11.1547 
 219   0.0000       0.412817        11.2333 
 220   0.0000       0.415052        11.2941 
 221   0.0000       0.418432        11.3861 
 222   0.0000       0.423739        11.5305 
 223   0.0000       0.428264        11.6537 
 224   0.0000       0.431340        11.7374 
 225   0.0000       0.434072        11.8117 
 226   0.0000       0.438476        11.9315 
 227   0.0000       0.441531        12.0147 
 228   0.0000       0.444882        12.1059 
 229   0.0000       0.447582        12.1793 
 230   0.0000       0.454338        12.3632 
 231   0.0000       0.459516        12.5041 
 232   0.0000       0.460474        12.5301 
 233   0.0000       0.463445        12.6110 
 234   0.0000       0.469717        12.7816 
 235   0.0000       0.473051        12.8724 
 236   0.0000       0.474309        12.9066 
 237   0.0000       0.476609        12.9692 
 238   0.0000       0.483049        13.1444 
 239   0.0000       0.486910        13.2495 
 240   0.0000       0.491212        13.3666 
 241   0.0000       0.495111        13.4727 
 242   0.0000       0.501746        13.6532 
 243   0.0000       0.504412        13.7258 
 244   0.0000       0.510349        13.8873 
 245   0.0000       0.513906        13.9841 
 246   0.0000       0.514757        14.0072 
 247   0.0000       0.517122        14.0716 
 248   0.0000       0.521360        14.1869 
 249   0.0000       0.525849        14.3091 
 250   0.0000       0.529542        14.4096 
 251   0.0000       0.533796        14.5253 
 252   0.0000       0.533858        14.5270 
 253   0.0000       0.537528        14.6269 
 254   0.0000       0.538248        14.6465 
 255   0.0000       0.541447        14.7335 
 256   0.0000       0.544400        14.8139 
 257   0.0000       0.548969        14.9382 
 258   0.0000       0.551203        14.9990 
 259   0.0000       0.554508        15.0889 
 260   0.0000       0.555238        15.1088 
 261   0.0000       0.556196        15.1349 
 262   0.0000       0.557230        15.1630 
 263   0.0000       0.558198        15.1893 
 264   0.0000       0.563606        15.3365 
 265   0.0000       0.564760        15.3679 
 266   0.0000       0.568314        15.4646 
 267   0.0000       0.569977        15.5099 
 268   0.0000       0.570213        15.5163 
 269   0.0000       0.573498        15.6057 
 270   0.0000       0.574825        15.6418 
 271   0.0000       0.576949        15.6996 
 272   0.0000       0.580488        15.7959 
 273   0.0000       0.582867        15.8606 
 274   0.0000       0.585812        15.9408 
 275   0.0000       0.586303        15.9541 
 276   0.0000       0.590017        16.0552 
 277   0.0000       0.591245        16.0886 
 278   0.0000       0.592248        16.1159 
 279   0.0000       0.595272        16.1982 
 280   0.0000       0.597499        16.2588 
 281   0.0000       0.600548        16.3417 
 282   0.0000       0.601882        16.3780 
 283   0.0000       0.603305        16.4168 
 284   0.0000       0.604708        16.4549 
 285   0.0000       0.608584        16.5604 
 286   0.0000       0.609072        16.5737 
 287   0.0000       0.610035        16.5999 
 288   0.0000       0.611859        16.6495 
 289   0.0000       0.614066        16.7096 
 290   0.0000       0.615766        16.7558 
 291   0.0000       0.616504        16.7759 
 292   0.0000       0.619537        16.8585 
 293   0.0000       0.621233        16.9046 
 294   0.0000       0.623215        16.9586 
 295   0.0000       0.625366        17.0171 
 296   0.0000       0.627164        17.0660 
 297   0.0000       0.628045        17.0900 
 298   0.0000       0.630959        17.1693 
 299   0.0000       0.633993        17.2518 
 300   0.0000       0.634477        17.2650 
 301   0.0000       0.637073        17.3356 
 302   0.0000       0.640649        17.4329 
 303   0.0000       0.642213        17.4755 
 304   0.0000       0.646995        17.6056 
 305   0.0000       0.648737        17.6530 
 306   0.0000       0.652541        17.7566 
 307   0.0000       0.655885        17.8475 
 308   0.0000       0.657993        17.9049 
 309   0.0000       0.662199        18.0193 
 310   0.0000       0.663729        18.0610 
 311   0.0000       0.667768        18.1709 
 312   0.0000       0.670967        18.2579 
 313   0.0000       0.671600        18.2752 
 314   0.0000       0.677648        18.4397 
 315   0.0000       0.679259        18.4836 
 316   0.0000       0.680542        18.5185 
 317   0.0000       0.682609        18.5747 
 318   0.0000       0.686475        18.6799 
 319   0.0000       0.690331        18.7849 
 320   0.0000       0.692794        18.8519 
 321   0.0000       0.695755        18.9325 
 322   0.0000       0.696575        18.9548 
 323   0.0000       0.697604        18.9828 
 324   0.0000       0.702825        19.1248 
 325   0.0000       0.705472        19.1969 
 326   0.0000       0.708235        19.2721 
 327   0.0000       0.711123        19.3506 
 328   0.0000       0.713255        19.4087 
 329   0.0000       0.717869        19.5342 
 330   0.0000       0.718387        19.5483 
 331   0.0000       0.719498        19.5785 
 332   0.0000       0.722330        19.6556 
 333   0.0000       0.724778        19.7222 
 334   0.0000       0.727963        19.8089 
 335   0.0000       0.731958        19.9176 
 336   0.0000       0.732940        19.9443 
 337   0.0000       0.736141        20.0314 
 338   0.0000       0.739513        20.1232 
 339   0.0000       0.741532        20.1781 
 340   0.0000       0.744056        20.2468 
 341   0.0000       0.745708        20.2918 
 342   0.0000       0.748356        20.3638 
 343   0.0000       0.752685        20.4816 
 344   0.0000       0.759165        20.6579 
 345   0.0000       0.762063        20.7368 
 346   0.0000       0.765344        20.8261 
 347   0.0000       0.770696        20.9717 
 348   0.0000       0.771364        20.9899 
 349   0.0000       0.772116        21.0104 
 350   0.0000       0.780788        21.2463 
 351   0.0000       0.783627        21.3236 
 352   0.0000       0.792549        21.5664 
 353   0.0000       0.795536        21.6476 
 354   0.0000       0.799278        21.7495 
 355   0.0000       0.803799        21.8725 
 356   0.0000       0.806031        21.9332 
 357   0.0000       0.812066        22.0974 
 358   0.0000       0.818276        22.2664 
 359   0.0000       0.825797        22.4711 
 360   0.0000       0.833928        22.6923 
 361   0.0000       0.834869        22.7179 
 362   0.0000       0.843284        22.9469 
 363   0.0000       0.844673        22.9847 
 364   0.0000       0.849892        23.1267 
 365   0.0000       0.853286        23.2191 
 366   0.0000       0.860116        23.4050 
 367   0.0000       0.861360        23.4388 
 368   0.0000       0.864903        23.5352 
 369   0.0000       0.866617        23.5819 
 370   0.0000       0.871424        23.7127 
 371   0.0000       0.876035        23.8381 
 372   0.0000       0.878897        23.9160 
 373   0.0000       0.882974        24.0270 
 374   0.0000       0.889699        24.2100 
 375   0.0000       0.891977        24.2719 
 376   0.0000       0.894327        24.3359 
 377   0.0000       0.900283        24.4979 
 378   0.0000       0.904521        24.6133 
 379   0.0000       0.910254        24.7693 
 380   0.0000       0.914049        24.8725 
 381   0.0000       0.918544        24.9948 
 382   0.0000       0.920608        25.0510 
 383   0.0000       0.929887        25.3035 
 384   0.0000       0.935472        25.4555 
 385   0.0000       0.940819        25.6010 
 386   0.0000       0.948069        25.7983 
 387   0.0000       0.951869        25.9017 
 388   0.0000       0.957658        26.0592 
 389   0.0000       0.968364        26.3505 
 390   0.0000       0.972036        26.4504 
 391   0.0000       0.978383        26.6232 
 392   0.0000       0.998647        27.1746 
 393   0.0000       1.007444        27.4139 
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 1081   0.0000       4.174955       113.6063 
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 1083   0.0000       4.184367       113.8624 
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 1086   0.0000       4.201415       114.3263 
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 1118   0.0000       4.334448       117.9463 
 1119   0.0000       4.340544       118.1122 
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 1122   0.0000       4.351966       118.4230 
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 1124   0.0000       4.362246       118.7027 
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 1127   0.0000       4.383626       119.2845 
 1128   0.0000       4.387417       119.3877 
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 1135   0.0000       4.447258       121.0160 
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 1137   0.0000       4.454512       121.2134 
 1138   0.0000       4.459021       121.3361 
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 1146   0.0000       4.513301       122.8132 
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 1148   0.0000       4.530328       123.2765 
 1149   0.0000       4.533285       123.3569 
 1150   0.0000       4.546020       123.7035 
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 1158   0.0000       4.582178       124.6874 
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 1160   0.0000       4.596139       125.0673 
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 1178   0.0000       4.733307       128.7998 
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 1185   0.0000       4.781797       130.1193 
 1186   0.0000       4.790659       130.3605 
 1187   0.0000       4.793092       130.4267 
 1188   0.0000       4.801891       130.6661 
 1189   0.0000       4.806132       130.7815 
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 1195   0.0000       4.853736       132.0769 
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 1197   0.0000       4.865478       132.3964 
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 1199   0.0000       4.873047       132.6023 
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 1205   0.0000       4.907521       133.5404 
 1206   0.0000       5.009399       136.3127 
 1207   0.0000       5.020721       136.6208 
 1208   0.0000       5.023041       136.6839 
 1209   0.0000       5.069493       137.9479 
 1210   0.0000       5.074370       138.0806 
 1211   0.0000       5.082360       138.2980 
 1212   0.0000       5.090514       138.5199 
 1213   0.0000       5.091674       138.5515 
 1214   0.0000       5.101564       138.8206 
 1215   0.0000       5.112502       139.1183 
 1216   0.0000       5.122521       139.3909 
 1217   0.0000       5.127906       139.5374 
 1218   0.0000       5.147966       140.0833 
 1219   0.0000       5.157681       140.3476 
 1220   0.0000       5.158567       140.3717 
 1221   0.0000       5.182000       141.0094 
 1222   0.0000       5.186023       141.1189 
 1223   0.0000       5.190186       141.2321 
 1224   0.0000       5.204065       141.6098 
 1225   0.0000       5.210509       141.7852 
 1226   0.0000       5.214708       141.8994 
 1227   0.0000       5.224177       142.1571 
 1228   0.0000       5.226712       142.2261 
 1229   0.0000       5.231537       142.3574 
 1230   0.0000       5.242661       142.6601 
 1231   0.0000       5.244635       142.7138 
 1232   0.0000       5.258043       143.0786 
 1233   0.0000       5.262430       143.1980 
 1234   0.0000       5.265926       143.2931 
 1235   0.0000       5.270562       143.4193 
 1236   0.0000       5.279104       143.6517 
 1237   0.0000       5.286360       143.8492 
 1238   0.0000       5.294166       144.0616 
 1239   0.0000       5.296704       144.1307 
 1240   0.0000       5.306547       144.3985 
 1241   0.0000       5.326598       144.9441 
 1242   0.0000       5.342835       145.3859 
 1243   0.0000       5.352625       145.6523 
 1244   0.0000       5.358963       145.8248 
 1245   0.0000       5.364264       145.9690 
 1246   0.0000       5.378238       146.3493 
 1247   0.0000       5.382726       146.4714 
 1248   0.0000       5.398044       146.8882 
 1249   0.0000       5.413376       147.3054 
 1250   0.0000       5.416507       147.3907 
 1251   0.0000       5.422951       147.5660 
 1252   0.0000       5.431213       147.7908 
 1253   0.0000       5.432492       147.8256 
 1254   0.0000       5.440618       148.0467 
 1255   0.0000       5.443656       148.1294 
 1256   0.0000       5.451141       148.3331 
 1257   0.0000       5.456819       148.4876 
 1258   0.0000       5.469295       148.8271 
 1259   0.0000       5.507166       149.8576 
 1260   0.0000      23.297042       633.9447 
 1261   0.0000      23.306437       634.2004 
 1262   0.0000      23.327505       634.7737 
 1263   0.0000      23.353561       635.4827 
 1264   0.0000      23.394769       636.6040 
 1265   0.0000      23.401507       636.7874 
 1266   0.0000      23.580193       641.6497 
 1267   0.0000      23.588527       641.8765 
 1268   0.0000      23.595055       642.0541 
 1269   0.0000      23.602944       642.2688 
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 1271   0.0000      23.617562       642.6665 
 1272   0.0000      23.619951       642.7315 
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 1276   0.0000      23.651645       643.5940 
 1277   0.0000      23.657947       643.7655 
 1278   0.0000      23.677451       644.2962 
 1279   0.0000      23.694867       644.7701 
 1280   0.0000      23.700488       644.9231 
 1281   0.0000      23.707138       645.1040 
 1282   0.0000      23.716790       645.3667 
 1283   0.0000      23.719654       645.4446 
 1284   0.0000      23.722805       645.5303 
 1285   0.0000      23.734865       645.8585 
 1286   0.0000      23.751855       646.3208 
 1287   0.0000      23.779363       647.0694 
 1288   0.0000      23.791358       647.3958 
 1289   0.0000      23.828012       648.3932 

                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.102933
   1 C :   -0.179924
   2 C :   -0.151465
   3 C :   -0.169199
   4 C :   -0.182358
   5 H :    0.061040
   6 H :    0.074185
   7 H :    0.078534
   8 H :    0.079241
   9 H :    0.070430
  10 H :    0.087340
  11 H :    0.075872
  12 H :    0.091698
  13 H :    0.084597
  14 H :    0.082151
  15 C :   -0.193212
  16 C :   -0.136064
  17 C :   -0.166402
  18 C :   -0.157628
  19 C :   -0.180285
  20 H :    0.090980
  21 H :    0.098710
  22 H :    0.066076
  23 H :    0.093733
  24 H :    0.056253
  25 H :    0.088201
  26 H :    0.094788
  27 H :    0.082313
  28 H :    0.076214
  29 H :    0.097833
  30 C :   -0.083675
  31 C :   -0.217149
  32 C :   -0.151298
  33 C :   -0.072257
  34 C :   -0.221929
  35 H :    0.045426
  36 H :    0.082380
  37 H :    0.091610
  38 H :    0.066167
  39 H :    0.088154
  40 H :    0.086062
  41 H :    0.061104
  42 H :    0.036652
  43 H :    0.094045
  44 H :    0.085948
  45 C :   -0.229720
  46 C :   -0.092555
  47 C :   -0.165805
  48 C :   -0.152468
  49 C :   -0.099525
  50 H :    0.081215
  51 H :    0.091021
  52 H :    0.071352
  53 H :    0.074893
  54 H :    0.063981
  55 H :    0.082019
  56 H :    0.081611
  57 H :    0.080810
  58 H :    0.043721
  59 H :    0.068347
  60 C :   -0.164469
  61 C :   -0.143200
  62 C :   -0.181561
  63 C :   -0.114447
  64 C :   -0.191118
  65 H :    0.083026
  66 H :    0.092721
  67 H :    0.074915
  68 H :    0.083831
  69 H :    0.078115
  70 H :    0.072568
  71 H :    0.083573
  72 H :    0.079296
  73 H :    0.051183
  74 H :    0.096539
  75 C :   -0.157309
  76 C :   -0.135397
  77 C :   -0.168518
  78 C :   -0.155062
  79 C :   -0.184170
  80 H :    0.083818
  81 H :    0.077140
  82 H :    0.071791
  83 H :    0.087149
  84 H :    0.074371
  85 H :    0.084536
  86 H :    0.097886
  87 H :    0.060809
  88 H :    0.095902
  89 H :    0.065231
Sum of atomic charges:   -0.0000000


                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.228437
   1 C :   -0.238943
   2 C :   -0.244859
   3 C :   -0.245109
   4 C :   -0.223942
   5 H :    0.125027
   6 H :    0.108138
   7 H :    0.116783
   8 H :    0.118034
   9 H :    0.119786
  10 H :    0.120767
  11 H :    0.125526
  12 H :    0.120993
  13 H :    0.113131
  14 H :    0.113506
  15 C :   -0.238243
  16 C :   -0.246545
  17 C :   -0.257574
  18 C :   -0.245710
  19 C :   -0.236016
  20 H :    0.122013
  21 H :    0.119907
  22 H :    0.119750
  23 H :    0.122660
  24 H :    0.130076
  25 H :    0.114789
  26 H :    0.129770
  27 H :    0.120095
  28 H :    0.119113
  29 H :    0.116642
  30 C :   -0.234728
  31 C :   -0.233370
  32 C :   -0.239299
  33 C :   -0.233155
  34 C :   -0.240133
  35 H :    0.135681
  36 H :    0.118949
  37 H :    0.122060
  38 H :    0.104914
  39 H :    0.126673
  40 H :    0.110139
  41 H :    0.120151
  42 H :    0.128755
  43 H :    0.115398
  44 H :    0.118035
  45 C :   -0.227737
  46 C :   -0.236966
  47 C :   -0.262956
  48 C :   -0.237299
  49 C :   -0.228280
  50 H :    0.117883
  51 H :    0.109851
  52 H :    0.127094
  53 H :    0.108905
  54 H :    0.129918
  55 H :    0.121906
  56 H :    0.119209
  57 H :    0.118740
  58 H :    0.118383
  59 H :    0.117757
  60 C :   -0.238630
  61 C :   -0.247951
  62 C :   -0.253616
  63 C :   -0.254257
  64 C :   -0.247492
  65 H :    0.119126
  66 H :    0.127793
  67 H :    0.124332
  68 H :    0.122932
  69 H :    0.125037
  70 H :    0.117744
  71 H :    0.126096
  72 H :    0.130529
  73 H :    0.127722
  74 H :    0.112686
  75 C :   -0.259365
  76 C :   -0.245193
  77 C :   -0.248734
  78 C :   -0.242847
  79 C :   -0.223600
  80 H :    0.122454
  81 H :    0.122805
  82 H :    0.126850
  83 H :    0.120472
  84 H :    0.124723
  85 H :    0.123645
  86 H :    0.121599
  87 H :    0.115446
  88 H :    0.115908
  89 H :    0.126182

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.768835  s :     2.768835
      pz      :     1.002429  p :     3.036736
      px      :     1.021105
      py      :     1.013203
      dz2     :     0.054388  d :     0.382982
      dxz     :     0.089463
      dyz     :     0.097582
      dx2y2   :     0.065058
      dxy     :     0.076491
      f0      :     0.007816  f :     0.039883
      f+1     :     0.002912
      f-1     :     0.007227
      f+2     :     0.004351
      f-2     :     0.006579
      f+3     :     0.003447
      f-3     :     0.007551
  1 C s       :     2.771882  s :     2.771882
      pz      :     1.001613  p :     3.027498
      px      :     1.017363
      py      :     1.008522
      dz2     :     0.088798  d :     0.398718
      dxz     :     0.090817
      dyz     :     0.072730
      dx2y2   :     0.062008
      dxy     :     0.084365
      f0      :     0.006991  f :     0.040845
      f+1     :     0.004290
      f-1     :     0.009139
      f+2     :     0.007352
      f-2     :     0.003475
      f+3     :     0.005358
      f-3     :     0.004240
  2 C s       :     2.773290  s :     2.773290
      pz      :     0.998512  p :     3.026077
      px      :     1.016996
      py      :     1.010569
      dz2     :     0.093468  d :     0.403567
      dxz     :     0.051512
      dyz     :     0.109395
      dx2y2   :     0.098950
      dxy     :     0.050242
      f0      :     0.007009  f :     0.041925
      f+1     :     0.007622
      f-1     :     0.007227
      f+2     :     0.003564
      f-2     :     0.005929
      f+3     :     0.006691
      f-3     :     0.003882
  3 C s       :     2.778291  s :     2.778291
      pz      :     0.995920  p :     3.026231
      px      :     1.011936
      py      :     1.018375
      dz2     :     0.100012  d :     0.400070
      dxz     :     0.063832
      dyz     :     0.068852
      dx2y2   :     0.065362
      dxy     :     0.102012
      f0      :     0.004547  f :     0.040517
      f+1     :     0.005965
      f-1     :     0.006711
      f+2     :     0.006860
      f-2     :     0.004322
      f+3     :     0.003796
      f-3     :     0.008316
  4 C s       :     2.783353  s :     2.783353
      pz      :     0.994661  p :     3.027419
      px      :     1.024250
      py      :     1.008508
      dz2     :     0.095212  d :     0.376665
      dxz     :     0.076632
      dyz     :     0.069762
      dx2y2   :     0.108916
      dxy     :     0.026143
      f0      :     0.006646  f :     0.036505
      f+1     :     0.005476
      f-1     :     0.005945
      f+2     :     0.005107
      f-2     :     0.006627
      f+3     :     0.003682
      f-3     :     0.003022
  5 H s       :     0.820242  s :     0.820242
      pz      :     0.017122  p :     0.054731
      px      :     0.024952
      py      :     0.012657
  6 H s       :     0.818060  s :     0.818060
      pz      :     0.022483  p :     0.073801
      px      :     0.025959
      py      :     0.025359
  7 H s       :     0.821207  s :     0.821207
      pz      :     0.019528  p :     0.062009
      px      :     0.028640
      py      :     0.013841
  8 H s       :     0.822726  s :     0.822726
      pz      :     0.013138  p :     0.059241
      px      :     0.019616
      py      :     0.026486
  9 H s       :     0.818376  s :     0.818376
      pz      :     0.014411  p :     0.061838
      px      :     0.034204
      py      :     0.013223
 10 H s       :     0.824137  s :     0.824137
      pz      :     0.017504  p :     0.055097
      px      :     0.013175
      py      :     0.024418
 11 H s       :     0.818014  s :     0.818014
      pz      :     0.012043  p :     0.056460
      px      :     0.025358
      py      :     0.019059
 12 H s       :     0.822131  s :     0.822131
      pz      :     0.030369  p :     0.056876
      px      :     0.014988
      py      :     0.011519
 13 H s       :     0.825113  s :     0.825113
      pz      :     0.013146  p :     0.061756
      px      :     0.014253
      py      :     0.034357
 14 H s       :     0.824931  s :     0.824931
      pz      :     0.014396  p :     0.061563
      px      :     0.033197
      py      :     0.013969
 15 C s       :     2.790301  s :     2.790301
      pz      :     1.003396  p :     3.028501
      px      :     1.014592
      py      :     1.010512
      dz2     :     0.095057  d :     0.381642
      dxz     :     0.070047
      dyz     :     0.089716
      dx2y2   :     0.094401
      dxy     :     0.032420
      f0      :     0.008102  f :     0.037799
      f+1     :     0.005911
      f-1     :     0.005181
      f+2     :     0.004567
      f-2     :     0.007020
      f+3     :     0.003911
      f-3     :     0.003106
 16 C s       :     2.773071  s :     2.773071
      pz      :     1.013013  p :     3.037579
      px      :     1.014201
      py      :     1.010366
      dz2     :     0.071359  d :     0.394335
      dxz     :     0.086407
      dyz     :     0.078446
      dx2y2   :     0.063859
      dxy     :     0.094263
      f0      :     0.004182  f :     0.041560
      f+1     :     0.007573
      f-1     :     0.006806
      f+2     :     0.006085
      f-2     :     0.005492
      f+3     :     0.004562
      f-3     :     0.006860
 17 C s       :     2.771244  s :     2.771244
      pz      :     1.011907  p :     3.024076
      px      :     1.013836
      py      :     0.998334
      dz2     :     0.105775  d :     0.418563
      dxz     :     0.100543
      dyz     :     0.071910
      dx2y2   :     0.101114
      dxy     :     0.039220
      f0      :     0.006067  f :     0.043691
      f+1     :     0.008021
      f-1     :     0.009383
      f+2     :     0.006241
      f-2     :     0.005551
      f+3     :     0.005558
      f-3     :     0.002870
 18 C s       :     2.777380  s :     2.777380
      pz      :     1.011386  p :     3.028632
      px      :     1.016069
      py      :     1.001177
      dz2     :     0.078529  d :     0.399317
      dxz     :     0.080088
      dyz     :     0.100396
      dx2y2   :     0.076510
      dxy     :     0.063794
      f0      :     0.008965  f :     0.040381
      f+1     :     0.005479
      f-1     :     0.006127
      f+2     :     0.004860
      f-2     :     0.005438
      f+3     :     0.004715
      f-3     :     0.004796
 19 C s       :     2.779949  s :     2.779949
      pz      :     1.003698  p :     3.035054
      px      :     1.021232
      py      :     1.010124
      dz2     :     0.082517  d :     0.381750
      dxz     :     0.094462
      dyz     :     0.058382
      dx2y2   :     0.061366
      dxy     :     0.085023
      f0      :     0.006599  f :     0.039263
      f+1     :     0.005252
      f-1     :     0.006679
      f+2     :     0.006615
      f-2     :     0.004213
      f+3     :     0.005033
      f-3     :     0.004871
 20 H s       :     0.823010  s :     0.823010
      pz      :     0.013697  p :     0.054977
      px      :     0.011829
      py      :     0.029451
 21 H s       :     0.822065  s :     0.822065
      pz      :     0.013524  p :     0.058028
      px      :     0.032663
      py      :     0.011841
 22 H s       :     0.820783  s :     0.820783
      pz      :     0.013532  p :     0.059467
      px      :     0.024910
      py      :     0.021025
 23 H s       :     0.816481  s :     0.816481
      pz      :     0.026126  p :     0.060859
      px      :     0.019902
      py      :     0.014831
 24 H s       :     0.816968  s :     0.816968
      pz      :     0.010954  p :     0.052956
      px      :     0.013160
      py      :     0.028842
 25 H s       :     0.825531  s :     0.825531
      pz      :     0.015778  p :     0.059680
      px      :     0.030541
      py      :     0.013360
 26 H s       :     0.814891  s :     0.814891
      pz      :     0.015248  p :     0.055339
      px      :     0.015399
      py      :     0.024692
 27 H s       :     0.820652  s :     0.820652
      pz      :     0.015458  p :     0.059253
      px      :     0.031029
      py      :     0.012766
 28 H s       :     0.821039  s :     0.821039
      pz      :     0.024252  p :     0.059848
      px      :     0.022823
      py      :     0.012774
 29 H s       :     0.823085  s :     0.823085
      pz      :     0.013180  p :     0.060273
      px      :     0.019901
      py      :     0.027192
 30 C s       :     2.778171  s :     2.778171
      pz      :     1.005272  p :     3.031197
      px      :     1.007766
      py      :     1.018159
      dz2     :     0.100286  d :     0.385843
      dxz     :     0.056337
      dyz     :     0.055645
      dx2y2   :     0.069956
      dxy     :     0.103620
      f0      :     0.003133  f :     0.039516
      f+1     :     0.006072
      f-1     :     0.005117
      f+2     :     0.007653
      f-2     :     0.005515
      f+3     :     0.004726
      f-3     :     0.007301
 31 C s       :     2.778050  s :     2.778050
      pz      :     1.012785  p :     3.035691
      px      :     1.016424
      py      :     1.006482
      dz2     :     0.073514  d :     0.381768
      dxz     :     0.095830
      dyz     :     0.067201
      dx2y2   :     0.102960
      dxy     :     0.042264
      f0      :     0.007800  f :     0.037860
      f+1     :     0.004293
      f-1     :     0.004860
      f+2     :     0.005736
      f-2     :     0.005509
      f+3     :     0.004378
      f-3     :     0.005284
 32 C s       :     2.768302  s :     2.768302
      pz      :     1.018052  p :     3.038285
      px      :     1.015459
      py      :     1.004774
      dz2     :     0.068201  d :     0.392689
      dxz     :     0.048715
      dyz     :     0.111148
      dx2y2   :     0.092693
      dxy     :     0.071933
      f0      :     0.004678  f :     0.040023
      f+1     :     0.005075
      f-1     :     0.005964
      f+2     :     0.004194
      f-2     :     0.009003
      f+3     :     0.004304
      f-3     :     0.006805
 33 C s       :     2.776992  s :     2.776992
      pz      :     1.016861  p :     3.034634
      px      :     1.012490
      py      :     1.005282
      dz2     :     0.075693  d :     0.381628
      dxz     :     0.096733
      dyz     :     0.048681
      dx2y2   :     0.076523
      dxy     :     0.083998
      f0      :     0.004726  f :     0.039901
      f+1     :     0.005669
      f-1     :     0.006025
      f+2     :     0.006537
      f-2     :     0.006033
      f+3     :     0.006430
      f-3     :     0.004482
 34 C s       :     2.772111  s :     2.772111
      pz      :     1.004917  p :     3.028763
      px      :     1.011398
      py      :     1.012448
      dz2     :     0.074104  d :     0.398944
      dxz     :     0.063730
      dyz     :     0.110423
      dx2y2   :     0.097650
      dxy     :     0.053037
      f0      :     0.006791  f :     0.040315
      f+1     :     0.004434
      f-1     :     0.007036
      f+2     :     0.005755
      f-2     :     0.006156
      f+3     :     0.006218
      f-3     :     0.003925
 35 H s       :     0.808364  s :     0.808364
      pz      :     0.032083  p :     0.055956
      px      :     0.013174
      py      :     0.010699
 36 H s       :     0.819850  s :     0.819850
      pz      :     0.013441  p :     0.061201
      px      :     0.026497
      py      :     0.021264
 37 H s       :     0.817250  s :     0.817250
      pz      :     0.013924  p :     0.060690
      px      :     0.013277
      py      :     0.033489
 38 H s       :     0.829317  s :     0.829317
      pz      :     0.020908  p :     0.065769
      px      :     0.029325
      py      :     0.015537
 39 H s       :     0.810827  s :     0.810827
      pz      :     0.025124  p :     0.062500
      px      :     0.015160
      py      :     0.022216
 40 H s       :     0.825700  s :     0.825700
      pz      :     0.014962  p :     0.064160
      px      :     0.034325
      py      :     0.014873
 41 H s       :     0.816768  s :     0.816768
      pz      :     0.025848  p :     0.063081
      px      :     0.024120
      py      :     0.013113
 42 H s       :     0.815156  s :     0.815156
      pz      :     0.011486  p :     0.056089
      px      :     0.014819
      py      :     0.029784
 43 H s       :     0.822491  s :     0.822491
      pz      :     0.015899  p :     0.062111
      px      :     0.032770
      py      :     0.013442
 44 H s       :     0.822461  s :     0.822461
      pz      :     0.022640  p :     0.059504
      px      :     0.013499
      py      :     0.023364
 45 C s       :     2.776333  s :     2.776333
      pz      :     0.998872  p :     3.031650
      px      :     1.006968
      py      :     1.025809
      dz2     :     0.077587  d :     0.380688
      dxz     :     0.100804
      dyz     :     0.069661
      dx2y2   :     0.074754
      dxy     :     0.057882
      f0      :     0.007869  f :     0.039066
      f+1     :     0.005967
      f-1     :     0.005266
      f+2     :     0.003678
      f-2     :     0.006436
      f+3     :     0.003705
      f-3     :     0.006145
 46 C s       :     2.758926  s :     2.758926
      pz      :     1.011405  p :     3.031288
      px      :     0.999335
      py      :     1.020548
      dz2     :     0.088686  d :     0.403279
      dxz     :     0.074333
      dyz     :     0.089299
      dx2y2   :     0.063900
      dxy     :     0.087062
      f0      :     0.008343  f :     0.043472
      f+1     :     0.007644
      f-1     :     0.005204
      f+2     :     0.008758
      f-2     :     0.002811
      f+3     :     0.006695
      f-3     :     0.004017
 47 C s       :     2.759082  s :     2.759082
      pz      :     1.017322  p :     3.022437
      px      :     0.992931
      py      :     1.012184
      dz2     :     0.120645  d :     0.435101
      dxz     :     0.100919
      dyz     :     0.073653
      dx2y2   :     0.109392
      dxy     :     0.030491
      f0      :     0.008557  f :     0.046336
      f+1     :     0.008407
      f-1     :     0.007814
      f+2     :     0.005633
      f-2     :     0.008115
      f+3     :     0.003136
      f-3     :     0.004673
 48 C s       :     2.778045  s :     2.778045
      pz      :     1.004790  p :     3.022438
      px      :     1.003054
      py      :     1.014594
      dz2     :     0.055037  d :     0.395860
      dxz     :     0.097549
      dyz     :     0.105031
      dx2y2   :     0.071033
      dxy     :     0.067211
      f0      :     0.006294  f :     0.040956
      f+1     :     0.009542
      f-1     :     0.002871
      f+2     :     0.005444
      f-2     :     0.006979
      f+3     :     0.006483
      f-3     :     0.003344
 49 C s       :     2.785218  s :     2.785218
      pz      :     1.003504  p :     3.039125
      px      :     1.011072
      py      :     1.024550
      dz2     :     0.097440  d :     0.366731
      dxz     :     0.077063
      dyz     :     0.070119
      dx2y2   :     0.051554
      dxy     :     0.070555
      f0      :     0.006428  f :     0.037206
      f+1     :     0.008676
      f-1     :     0.005416
      f+2     :     0.006396
      f-2     :     0.003140
      f+3     :     0.002641
      f-3     :     0.004509
 50 H s       :     0.821246  s :     0.821246
      pz      :     0.014352  p :     0.060871
      px      :     0.013628
      py      :     0.032892
 51 H s       :     0.824881  s :     0.824881
      pz      :     0.023115  p :     0.065269
      px      :     0.020985
      py      :     0.021168
 52 H s       :     0.814560  s :     0.814560
      pz      :     0.022431  p :     0.058346
      px      :     0.013001
      py      :     0.022913
 53 H s       :     0.821066  s :     0.821066
      pz      :     0.016995  p :     0.070028
      px      :     0.025182
      py      :     0.027851
 54 H s       :     0.808735  s :     0.808735
      pz      :     0.014549  p :     0.061347
      px      :     0.014331
      py      :     0.032467
 55 H s       :     0.821881  s :     0.821881
      pz      :     0.012701  p :     0.056213
      px      :     0.030644
      py      :     0.012868
 56 H s       :     0.821889  s :     0.821889
      pz      :     0.016418  p :     0.058902
      px      :     0.013528
      py      :     0.028955
 57 H s       :     0.823665  s :     0.823665
      pz      :     0.021636  p :     0.057595
      px      :     0.015752
      py      :     0.020208
 58 H s       :     0.819380  s :     0.819380
      pz      :     0.014239  p :     0.062237
      px      :     0.027145
      py      :     0.020852
 59 H s       :     0.820067  s :     0.820067
      pz      :     0.016077  p :     0.062177
      px      :     0.013654
      py      :     0.032446
 60 C s       :     2.788753  s :     2.788753
      pz      :     1.014459  p :     3.037572
      px      :     1.014563
      py      :     1.008550
      dz2     :     0.085040  d :     0.373733
      dxz     :     0.079445
      dyz     :     0.079008
      dx2y2   :     0.041344
      dxy     :     0.088897
      f0      :     0.007372  f :     0.038572
      f+1     :     0.003756
      f-1     :     0.008699
      f+2     :     0.007020
      f-2     :     0.003440
      f+3     :     0.003267
      f-3     :     0.005019
 61 C s       :     2.784885  s :     2.784885
      pz      :     1.002406  p :     3.026455
      px      :     1.021100
      py      :     1.002949
      dz2     :     0.084851  d :     0.395988
      dxz     :     0.051196
      dyz     :     0.116332
      dx2y2   :     0.089193
      dxy     :     0.054415
      f0      :     0.006472  f :     0.040623
      f+1     :     0.006890
      f-1     :     0.005972
      f+2     :     0.003821
      f-2     :     0.006985
      f+3     :     0.004586
      f-3     :     0.005897
 62 C s       :     2.783304  s :     2.783304
      pz      :     1.006580  p :     3.014651
      px      :     1.008883
      py      :     0.999188
      dz2     :     0.068621  d :     0.412746
      dxz     :     0.101885
      dyz     :     0.090740
      dx2y2   :     0.066303
      dxy     :     0.085196
      f0      :     0.008608  f :     0.042915
      f+1     :     0.004248
      f-1     :     0.006773
      f+2     :     0.007382
      f-2     :     0.004668
      f+3     :     0.003198
      f-3     :     0.008039
 63 C s       :     2.770009  s :     2.770009
      pz      :     1.017892  p :     3.029383
      px      :     1.001681
      py      :     1.009810
      dz2     :     0.117433  d :     0.411157
      dxz     :     0.069675
      dyz     :     0.090541
      dx2y2   :     0.071706
      dxy     :     0.061802
      f0      :     0.007611  f :     0.043708
      f+1     :     0.007826
      f-1     :     0.007663
      f+2     :     0.006337
      f-2     :     0.007213
      f+3     :     0.005429
      f-3     :     0.001628
 64 C s       :     2.782478  s :     2.782478
      pz      :     1.005205  p :     3.035696
      px      :     1.021467
      py      :     1.009024
      dz2     :     0.062477  d :     0.390125
      dxz     :     0.096408
      dyz     :     0.094075
      dx2y2   :     0.073111
      dxy     :     0.064053
      f0      :     0.006745  f :     0.039194
      f+1     :     0.003199
      f-1     :     0.008234
      f+2     :     0.004745
      f-2     :     0.006418
      f+3     :     0.004320
      f-3     :     0.005533
 65 H s       :     0.816351  s :     0.816351
      pz      :     0.015478  p :     0.064523
      px      :     0.025823
      py      :     0.023221
 66 H s       :     0.816900  s :     0.816900
      pz      :     0.017107  p :     0.055308
      px      :     0.026009
      py      :     0.012192
 67 H s       :     0.815865  s :     0.815865
      pz      :     0.011940  p :     0.059803
      px      :     0.032399
      py      :     0.015464
 68 H s       :     0.821659  s :     0.821659
      pz      :     0.020746  p :     0.055410
      px      :     0.012824
      py      :     0.021839
 69 H s       :     0.825278  s :     0.825278
      pz      :     0.012182  p :     0.049685
      px      :     0.019597
      py      :     0.017907
 70 H s       :     0.823589  s :     0.823589
      pz      :     0.021293  p :     0.058666
      px      :     0.023540
      py      :     0.013834
 71 H s       :     0.812765  s :     0.812765
      pz      :     0.013616  p :     0.061139
      px      :     0.019354
      py      :     0.028169
 72 H s       :     0.815817  s :     0.815817
      pz      :     0.011864  p :     0.053655
      px      :     0.030605
      py      :     0.011186
 73 H s       :     0.822267  s :     0.822267
      pz      :     0.019902  p :     0.050011
      px      :     0.018258
      py      :     0.011850
 74 H s       :     0.820982  s :     0.820982
      pz      :     0.018960  p :     0.066332
      px      :     0.031837
      py      :     0.015535
 75 C s       :     2.751349  s :     2.751349
      pz      :     1.014178  p :     3.037599
      px      :     0.999305
      py      :     1.024116
      dz2     :     0.082538  d :     0.424911
      dxz     :     0.087825
      dyz     :     0.105376
      dx2y2   :     0.086956
      dxy     :     0.062217
      f0      :     0.009558  f :     0.045505
      f+1     :     0.003613
      f-1     :     0.006693
      f+2     :     0.006597
      f-2     :     0.009366
      f+3     :     0.005918
      f-3     :     0.003761
 76 C s       :     2.761966  s :     2.761966
      pz      :     1.007980  p :     3.015915
      px      :     0.991507
      py      :     1.016428
      dz2     :     0.117436  d :     0.422883
      dxz     :     0.049438
      dyz     :     0.070257
      dx2y2   :     0.073645
      dxy     :     0.112108
      f0      :     0.005452  f :     0.044429
      f+1     :     0.004132
      f-1     :     0.007593
      f+2     :     0.005476
      f-2     :     0.008765
      f+3     :     0.005678
      f-3     :     0.007333
 77 C s       :     2.771221  s :     2.771221
      pz      :     1.013570  p :     3.019537
      px      :     1.004673
      py      :     1.001294
      dz2     :     0.096423  d :     0.415494
      dxz     :     0.116275
      dyz     :     0.049652
      dx2y2   :     0.092113
      dxy     :     0.061031
      f0      :     0.006599  f :     0.042483
      f+1     :     0.006426
      f-1     :     0.007820
      f+2     :     0.005044
      f-2     :     0.005631
      f+3     :     0.006433
      f-3     :     0.004530
 78 C s       :     2.775622  s :     2.775622
      pz      :     1.023485  p :     3.029957
      px      :     1.007733
      py      :     0.998739
      dz2     :     0.083135  d :     0.396034
      dxz     :     0.064695
      dyz     :     0.101081
      dx2y2   :     0.074465
      dxy     :     0.072658
      f0      :     0.007801  f :     0.041233
      f+1     :     0.007803
      f-1     :     0.004517
      f+2     :     0.006099
      f-2     :     0.004743
      f+3     :     0.003814
      f-3     :     0.006457
 79 C s       :     2.786644  s :     2.786644
      pz      :     1.007933  p :     3.021942
      px      :     1.008507
      py      :     1.005502
      dz2     :     0.084748  d :     0.377684
      dxz     :     0.082698
      dyz     :     0.063846
      dx2y2   :     0.054428
      dxy     :     0.091964
      f0      :     0.004374  f :     0.037331
      f+1     :     0.006506
      f-1     :     0.005694
      f+2     :     0.005394
      f-2     :     0.005128
      f+3     :     0.005617
      f-3     :     0.004617
 80 H s       :     0.813517  s :     0.813517
      pz      :     0.019553  p :     0.064029
      px      :     0.016148
      py      :     0.028328
 81 H s       :     0.816946  s :     0.816946
      pz      :     0.015962  p :     0.060250
      px      :     0.030692
      py      :     0.013596
 82 H s       :     0.816568  s :     0.816568
      pz      :     0.013362  p :     0.056581
      px      :     0.025122
      py      :     0.018097
 83 H s       :     0.821084  s :     0.821084
      pz      :     0.031938  p :     0.058445
      px      :     0.012571
      py      :     0.013936
 84 H s       :     0.817410  s :     0.817410
      pz      :     0.012831  p :     0.057867
      px      :     0.013479
      py      :     0.031557
 85 H s       :     0.822875  s :     0.822875
      pz      :     0.022716  p :     0.053480
      px      :     0.019403
      py      :     0.011361
 86 H s       :     0.823733  s :     0.823733
      pz      :     0.017869  p :     0.054668
      px      :     0.011769
      py      :     0.025031
 87 H s       :     0.822919  s :     0.822919
      pz      :     0.013477  p :     0.061635
      px      :     0.029319
      py      :     0.018839
 88 H s       :     0.825094  s :     0.825094
      pz      :     0.029488  p :     0.058998
      px      :     0.015512
      py      :     0.013998
 89 H s       :     0.816733  s :     0.816733
      pz      :     0.011946  p :     0.057084
      px      :     0.021001
      py      :     0.024137


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.1029     6.0000    -0.1029     3.8925     3.8925     0.0000
  1 C      6.1799     6.0000    -0.1799     3.8910     3.8910     0.0000
  2 C      6.1515     6.0000    -0.1515     3.8882     3.8882    -0.0000
  3 C      6.1692     6.0000    -0.1692     3.9022     3.9022    -0.0000
  4 C      6.1824     6.0000    -0.1824     3.8936     3.8936    -0.0000
  5 H      0.9390     1.0000     0.0610     0.9876     0.9876    -0.0000
  6 H      0.9258     1.0000     0.0742     0.9865     0.9865    -0.0000
  7 H      0.9215     1.0000     0.0785     0.9751     0.9751     0.0000
  8 H      0.9208     1.0000     0.0792     0.9772     0.9772     0.0000
  9 H      0.9296     1.0000     0.0704     0.9778     0.9778    -0.0000
 10 H      0.9127     1.0000     0.0873     0.9731     0.9731     0.0000
 11 H      0.9241     1.0000     0.0759     0.9739     0.9739     0.0000
 12 H      0.9083     1.0000     0.0917     0.9768     0.9768    -0.0000
 13 H      0.9154     1.0000     0.0846     0.9775     0.9775    -0.0000
 14 H      0.9178     1.0000     0.0822     0.9752     0.9752    -0.0000
 15 C      6.1932     6.0000    -0.1932     3.8769     3.8769    -0.0000
 16 C      6.1361     6.0000    -0.1361     3.8617     3.8617    -0.0000
 17 C      6.1664     6.0000    -0.1664     3.8726     3.8726    -0.0000
 18 C      6.1576     6.0000    -0.1576     3.8657     3.8657     0.0000
 19 C      6.1803     6.0000    -0.1803     3.9038     3.9038     0.0000
 20 H      0.9090     1.0000     0.0910     0.9728     0.9728    -0.0000
 21 H      0.9013     1.0000     0.0987     0.9691     0.9691     0.0000
 22 H      0.9339     1.0000     0.0661     0.9836     0.9836    -0.0000
 23 H      0.9063     1.0000     0.0937     0.9753     0.9753     0.0000
 24 H      0.9437     1.0000     0.0563     0.9790     0.9790    -0.0000
 25 H      0.9118     1.0000     0.0882     0.9718     0.9718    -0.0000
 26 H      0.9052     1.0000     0.0948     0.9693     0.9693     0.0000
 27 H      0.9177     1.0000     0.0823     0.9794     0.9794     0.0000
 28 H      0.9238     1.0000     0.0762     0.9811     0.9811     0.0000
 29 H      0.9022     1.0000     0.0978     0.9739     0.9739     0.0000
 30 C      6.0837     6.0000    -0.0837     3.8963     3.8963    -0.0000
 31 C      6.2171     6.0000    -0.2171     3.8978     3.8978    -0.0000
 32 C      6.1513     6.0000    -0.1513     3.9077     3.9077     0.0000
 33 C      6.0723     6.0000    -0.0723     3.8957     3.8957     0.0000
 34 C      6.2219     6.0000    -0.2219     3.9392     3.9392     0.0000
 35 H      0.9546     1.0000     0.0454     0.9988     0.9988    -0.0000
 36 H      0.9176     1.0000     0.0824     0.9809     0.9809     0.0000
 37 H      0.9084     1.0000     0.0916     0.9676     0.9676    -0.0000
 38 H      0.9338     1.0000     0.0662     0.9703     0.9703    -0.0000
 39 H      0.9118     1.0000     0.0882     0.9724     0.9724    -0.0000
 40 H      0.9139     1.0000     0.0861     0.9770     0.9770     0.0000
 41 H      0.9389     1.0000     0.0611     0.9973     0.9973     0.0000
 42 H      0.9633     1.0000     0.0367     1.0052     1.0052     0.0000
 43 H      0.9060     1.0000     0.0940     0.9725     0.9725    -0.0000
 44 H      0.9141     1.0000     0.0859     0.9707     0.9707     0.0000
 45 C      6.2297     6.0000    -0.2297     3.9000     3.9000    -0.0000
 46 C      6.0926     6.0000    -0.0926     3.8853     3.8853     0.0000
 47 C      6.1658     6.0000    -0.1658     3.9036     3.9036     0.0000
 48 C      6.1525     6.0000    -0.1525     3.8954     3.8954    -0.0000
 49 C      6.0995     6.0000    -0.0995     3.8647     3.8647    -0.0000
 50 H      0.9188     1.0000     0.0812     0.9753     0.9753    -0.0000
 51 H      0.9090     1.0000     0.0910     0.9765     0.9765    -0.0000
 52 H      0.9286     1.0000     0.0714     0.9801     0.9801    -0.0000
 53 H      0.9251     1.0000     0.0749     0.9832     0.9832     0.0000
 54 H      0.9360     1.0000     0.0640     0.9770     0.9770    -0.0000
 55 H      0.9180     1.0000     0.0820     0.9778     0.9778     0.0000
 56 H      0.9184     1.0000     0.0816     0.9771     0.9771    -0.0000
 57 H      0.9192     1.0000     0.0808     0.9756     0.9756    -0.0000
 58 H      0.9563     1.0000     0.0437     1.0049     1.0049    -0.0000
 59 H      0.9317     1.0000     0.0683     0.9830     0.9830    -0.0000
 60 C      6.1645     6.0000    -0.1645     3.8982     3.8982    -0.0000
 61 C      6.1432     6.0000    -0.1432     3.8833     3.8833    -0.0000
 62 C      6.1816     6.0000    -0.1816     3.9011     3.9011    -0.0000
 63 C      6.1144     6.0000    -0.1144     3.8761     3.8761    -0.0000
 64 C      6.1911     6.0000    -0.1911     3.9078     3.9078     0.0000
 65 H      0.9170     1.0000     0.0830     0.9823     0.9823    -0.0000
 66 H      0.9073     1.0000     0.0927     0.9737     0.9737     0.0000
 67 H      0.9251     1.0000     0.0749     0.9799     0.9799     0.0000
 68 H      0.9162     1.0000     0.0838     0.9793     0.9793     0.0000
 69 H      0.9219     1.0000     0.0781     0.9757     0.9757    -0.0000
 70 H      0.9274     1.0000     0.0726     0.9770     0.9770    -0.0000
 71 H      0.9164     1.0000     0.0836     0.9801     0.9801     0.0000
 72 H      0.9207     1.0000     0.0793     0.9772     0.9772     0.0000
 73 H      0.9488     1.0000     0.0512     0.9887     0.9887     0.0000
 74 H      0.9035     1.0000     0.0965     0.9733     0.9733     0.0000
 75 C      6.1573     6.0000    -0.1573     3.8859     3.8859    -0.0000
 76 C      6.1354     6.0000    -0.1354     3.9063     3.9063     0.0000
 77 C      6.1685     6.0000    -0.1685     3.9222     3.9222     0.0000
 78 C      6.1551     6.0000    -0.1551     3.8835     3.8835     0.0000
 79 C      6.1842     6.0000    -0.1842     3.9063     3.9063     0.0000
 80 H      0.9162     1.0000     0.0838     0.9721     0.9721    -0.0000
 81 H      0.9229     1.0000     0.0771     0.9782     0.9782    -0.0000
 82 H      0.9282     1.0000     0.0718     0.9746     0.9746    -0.0000
 83 H      0.9129     1.0000     0.0871     0.9780     0.9780     0.0000
 84 H      0.9256     1.0000     0.0744     0.9770     0.9770     0.0000
 85 H      0.9155     1.0000     0.0845     0.9718     0.9718     0.0000
 86 H      0.9021     1.0000     0.0979     0.9729     0.9729     0.0000
 87 H      0.9392     1.0000     0.0608     0.9733     0.9733     0.0000
 88 H      0.9041     1.0000     0.0959     0.9730     0.9730    -0.0000
 89 H      0.9348     1.0000     0.0652     0.9815     0.9815    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9706 B(  0-C ,  4-C ) :   0.9701 B(  0-C ,  5-H ) :   0.9841 
B(  0-C ,  6-H ) :   0.9993 B(  1-C ,  2-C ) :   0.9618 B(  1-C ,  7-H ) :   0.9953 
B(  1-C ,  8-H ) :   0.9928 B(  2-C ,  3-C ) :   0.9759 B(  2-C ,  9-H ) :   1.0012 
B(  2-C , 10-H ) :   0.9852 B(  3-C ,  4-C ) :   0.9661 B(  3-C , 11-H ) :   0.9996 
B(  3-C , 12-H ) :   0.9846 B(  4-C , 13-H ) :   0.9960 B(  4-C , 14-H ) :   0.9907 
B( 15-C , 16-C ) :   0.9638 B( 15-C , 19-C ) :   0.9690 B( 15-C , 20-H ) :   0.9844 
B( 15-C , 21-H ) :   0.9951 B( 16-C , 17-C ) :   0.9474 B( 16-C , 22-H ) :   0.9973 
B( 16-C , 23-H ) :   0.9845 B( 17-C , 18-C ) :   0.9612 B( 17-C , 24-H ) :   1.0031 
B( 17-C , 25-H ) :   0.9873 B( 18-C , 19-C ) :   0.9727 B( 18-C , 26-H ) :   0.9930 
B( 18-C , 27-H ) :   0.9858 B( 19-C , 28-H ) :   0.9951 B( 19-C , 29-H ) :   0.9867 
B( 30-C , 31-C ) :   0.9674 B( 30-C , 34-C ) :   0.9759 B( 30-C , 35-H ) :   1.0001 
B( 30-C , 36-H ) :   0.9916 B( 31-C , 32-C ) :   0.9587 B( 31-C , 37-H ) :   0.9962 
B( 31-C , 38-H ) :   0.9995 B( 32-C , 33-C ) :   0.9790 B( 32-C , 39-H ) :   0.9937 
B( 32-C , 40-H ) :   0.9951 B( 33-C , 34-C ) :   0.9677 B( 33-C , 41-H ) :   0.9977 
B( 33-C , 42-H ) :   0.9882 B( 34-C , 43-H ) :   0.9950 B( 34-C , 44-H ) :   1.0049 
B( 45-C , 46-C ) :   0.9672 B( 45-C , 49-C ) :   0.9605 B( 45-C , 50-H ) :   0.9949 
B( 45-C , 51-H ) :   0.9940 B( 46-C , 47-C ) :   0.9802 B( 46-C , 52-H ) :   0.9917 
B( 46-C , 53-H ) :   0.9909 B( 47-C , 48-C ) :   0.9619 B( 47-C , 54-H ) :   1.0051 
B( 47-C , 55-H ) :   0.9897 B( 48-C , 49-C ) :   0.9612 B( 48-C , 56-H ) :   0.9985 
B( 48-C , 57-H ) :   0.9892 B( 49-C , 58-H ) :   1.0025 B( 49-C , 59-H ) :   0.9886 
B( 60-C , 61-C ) :   0.9790 B( 60-C , 64-C ) :   0.9847 B( 60-C , 65-H ) :   0.9874 
B( 60-C , 66-H ) :   0.9810 B( 61-C , 62-C ) :   0.9652 B( 61-C , 67-H ) :   0.9925 
B( 61-C , 68-H ) :   0.9938 B( 62-C , 63-C ) :   0.9773 B( 62-C , 69-H ) :   0.9973 
B( 62-C , 70-H ) :   0.9906 B( 63-C , 64-C ) :   0.9569 B( 63-C , 71-H ) :   0.9917 
B( 63-C , 72-H ) :   0.9900 B( 64-C , 73-H ) :   0.9939 B( 64-C , 74-H ) :   0.9914 
B( 75-C , 76-C ) :   0.9620 B( 75-C , 79-C ) :   0.9810 B( 75-C , 80-H ) :   0.9909 
B( 75-C , 81-H ) :   0.9917 B( 76-C , 77-C ) :   0.9889 B( 76-C , 82-H ) :   1.0007 
B( 76-C , 83-H ) :   0.9906 B( 77-C , 78-C ) :   0.9768 B( 77-C , 84-H ) :   0.9971 
B( 77-C , 85-H ) :   0.9873 B( 78-C , 79-C ) :   0.9615 B( 78-C , 86-H ) :   0.9881 
B( 78-C , 87-H ) :   1.0000 B( 79-C , 88-H ) :   0.9817 B( 79-C , 89-H ) :   1.0057 


-------
TIMINGS
-------

Total SCF time: 0 days 0 hours 4 min 25 sec 

Total time                  ....     265.221 sec
Sum of individual times     ....     261.215 sec  ( 98.5%)

Fock matrix formation       ....     247.044 sec  ( 93.1%)
  Split-RI-J                ....      21.564 sec  (  8.7% of F)
  Chain of spheres X        ....     224.576 sec  ( 90.9% of F)
Diagonalization             ....       2.109 sec  (  0.8%)
Density matrix formation    ....       0.316 sec  (  0.1%)
Population analysis         ....       0.607 sec  (  0.2%)
Initial guess               ....       2.000 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.680 sec  (  0.6%)
SOSCF solution              ....       1.966 sec  (  0.7%)

Maximum memory used throughout the entire SCF-calculation: 295.4 MB


           ************************************************************
           *        Program running with 16 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************

------------------------------------------------------------------------------
                                ORCA  MP2 
------------------------------------------------------------------------------

Freezing NCore=60 chemical core electrons

   <<< Use J-auxbasis for calculation of Separable RI-J derivative contributions (Dim=2130) >>> 


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.172 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    1.085 sec)

-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------

Dimension of the orbital-basis         ... 1290
Dimension of the aux-basis             ... 3180
Transformation of internal MOs         ...    0- 119
Transformation of internal/external MOs...    0- 119 to  120-1289
Number Format for Storage              ... Double (8 Byte)
Integral mode                          ... Direct

First Phase: integral generation and transformation of MO indices
  Aux angular momentum 0               ... done (    1.786 sec)
  Aux angular momentum 1               ... done (    2.798 sec)
  Aux angular momentum 2               ... done (    2.939 sec)
  Aux angular momentum 3               ... done (    1.915 sec)
  Aux angular momentum 4               ... done (    0.811 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.170 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.872 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.190 sec

  Phase 2 completed in     7.658 sec
RI-Integral transformation completed in    18.837 sec
Opening buffers                              ... done
Frozen core precalculation                   ... done

Starting loop over batches of integrals:

Operator 0  - window                       ... ( 30-119)x(120-1289)
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  56.8 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119
  Reading integrals       ... ok
  Internal MO  32
  Internal MO  35
Closing buffer GIPV ( 0.18 GB; CompressionRatio= 1.00)
Time spent in pair loops =  1241.559 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.070688258 Eh
-----------------------------------------------


---------------------
MP2 DENSITY FORMATION
---------------------

Completing the external part of the density      ... done
Storing the unrelaxed density                    ... done

Calculating G(D)                                 ... done
Completing the Lagrangian                        ... done
Solving the Z-vector equations                   ... 

------------------------------------------------------------------------------
                           ORCA CP-SCF CALCULATION
------------------------------------------------------------------------------

Input orbitals are from        ... MyMol.gbw
Input Perturbation             ... MyMol.pin.tmp
Wavefunction output            ... MyMol.pout.tmp
Perturbation mode              ... Real perturbation (singlet)
Solver                         ... POPLE
Max. number of iterations      ... 128
Convergence tolerance          ... 1.000e-04
Integral handling              ... Direct
COSX GridX                     ... 1
COSX IntAccX                   ... 3.067
COSX Algorithm                 ... Auto
Number of perturbations        ... 1
Number of operators            ... 1
Orbital ranges used for CP-SCF:
 Operator 0:  Orbitals   0...119  to 120...1289
Variables per perturbation     ... 140400

CP-SCF GRIDX
------------

General Integration Accuracy     IntAcc      ... 3.067
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...    24075
Total number of batches                      ...      419
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4106.5 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6265e-01 (   9.1 sec)
     CP-SCF ITERATION   1:   3.4858e-02 (   9.2 sec)
     CP-SCF ITERATION   2:   7.9119e-03 (   9.3 sec)
     CP-SCF ITERATION   3:   1.5753e-03 (   9.4 sec)
     CP-SCF ITERATION   4:   4.8299e-04 (   9.4 sec)
     CP-SCF ITERATION   5:   9.2940e-05 (   9.3 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

------------------------------------
ENERGY WEIGHTED DENSITY FINALIZATION
------------------------------------

Gathering the parts of the W-matrix              ... done
Forming the Z-density                            ... done
Transforming Z to the AO basis                   ... done
Calculating G(Z)                                 ... done
Finalizing the W-matrix                          ... done
Transforming W to the AO basis and storing       ... done
Entering the RIJONX and RIJCOSX sections

 <<< Calculate the Separable Gradient (Coulomb contribution) with J-auxbasis >>> 

Starting the three-index derivative integrals:

 <<< Calculate the Non-Separable Gradient with C-auxbasis >>>

Starting the three-index derivative integrals:
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  62.6 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119

----------------------------------
MP2 DERIVATIVE INTEGRAL GENERATION
----------------------------------


Input Correlated Electron Density   ... MyMol.pmp2re
Input Energy Weighted Density       ... MyMol.wmp2.tmp
Input SCF Electron Density          ... MyMol.scfp

One-Electron Terms    ...
                        ... One-Electron Terms done

-----------------------------------------------------------
MP2 COSX Grid Generation
-----------------------------------------------------------

General Integration Accuracy     IntAcc      ... 4.871
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   403501
Total number of batches                      ...     6348
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4483
UseSFitting                                  ... on
Two electron COSX terms .... 
                          .... COSX two electron terms done

                *********************************************
                * UNRELAXED MP2 DENSITY POPULATION ANALYSIS *
                *********************************************

------------------------------------------------------------------------------
                           ORCA POPULATION ANALYSIS
------------------------------------------------------------------------------
Input electron density              ... MyMol.pmp2ur
BaseName (.gbw .S,...)              ... MyMol

                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.109740
   1 C :   -0.187628
   2 C :   -0.159695
   3 C :   -0.176523
   4 C :   -0.190058
   5 H :    0.064609
   6 H :    0.078044
   7 H :    0.082579
   8 H :    0.082895
   9 H :    0.074410
  10 H :    0.091062
  11 H :    0.079676
  12 H :    0.095431
  13 H :    0.088430
  14 H :    0.085790
  15 C :   -0.201764
  16 C :   -0.143393
  17 C :   -0.174862
  18 C :   -0.165820
  19 C :   -0.188082
  20 H :    0.095145
  21 H :    0.102736
  22 H :    0.069377
  23 H :    0.097961
  24 H :    0.060500
  25 H :    0.092320
  26 H :    0.098718
  27 H :    0.086502
  28 H :    0.080264
  29 H :    0.101698
  30 C :   -0.091415
  31 C :   -0.224703
  32 C :   -0.159688
  33 C :   -0.079375
  34 C :   -0.230440
  35 H :    0.049555
  36 H :    0.086311
  37 H :    0.096272
  38 H :    0.069829
  39 H :    0.092297
  40 H :    0.089822
  41 H :    0.065336
  42 H :    0.039905
  43 H :    0.098206
  44 H :    0.089888
  45 C :   -0.237156
  46 C :   -0.100806
  47 C :   -0.172960
  48 C :   -0.161208
  49 C :   -0.106771
  50 H :    0.085112
  51 H :    0.094840
  52 H :    0.075389
  53 H :    0.078700
  54 H :    0.067844
  55 H :    0.085915
  56 H :    0.085620
  57 H :    0.084599
  58 H :    0.047433
  59 H :    0.072369
  60 C :   -0.172317
  61 C :   -0.150867
  62 C :   -0.189623
  63 C :   -0.122494
  64 C :   -0.199268
  65 H :    0.087046
  66 H :    0.096684
  67 H :    0.078747
  68 H :    0.087762
  69 H :    0.081941
  70 H :    0.076456
  71 H :    0.087467
  72 H :    0.083230
  73 H :    0.055395
  74 H :    0.100705
  75 C :   -0.164531
  76 C :   -0.143941
  77 C :   -0.176133
  78 C :   -0.162842
  79 C :   -0.192481
  80 H :    0.087724
  81 H :    0.081292
  82 H :    0.075778
  83 H :    0.090980
  84 H :    0.078226
  85 H :    0.088342
  86 H :    0.101811
  87 H :    0.064575
  88 H :    0.100005
  89 H :    0.069029
Sum of atomic charges:   -0.0000000


                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.231549
   1 C :   -0.242372
   2 C :   -0.248180
   3 C :   -0.248481
   4 C :   -0.227801
   5 H :    0.126709
   6 H :    0.109837
   7 H :    0.118490
   8 H :    0.119700
   9 H :    0.121385
  10 H :    0.122534
  11 H :    0.127141
  12 H :    0.122826
  13 H :    0.114946
  14 H :    0.115242
  15 C :   -0.242244
  16 C :   -0.249752
  17 C :   -0.260843
  18 C :   -0.249200
  19 C :   -0.239516
  20 H :    0.123864
  21 H :    0.121653
  22 H :    0.121340
  23 H :    0.124415
  24 H :    0.131664
  25 H :    0.116570
  26 H :    0.131456
  27 H :    0.121879
  28 H :    0.120811
  29 H :    0.118484
  30 C :   -0.238080
  31 C :   -0.237129
  32 C :   -0.242453
  33 C :   -0.236585
  34 C :   -0.243481
  35 H :    0.137458
  36 H :    0.120710
  37 H :    0.123905
  38 H :    0.106557
  39 H :    0.128318
  40 H :    0.111852
  41 H :    0.121834
  42 H :    0.130572
  43 H :    0.117170
  44 H :    0.119638
  45 C :   -0.231539
  46 C :   -0.239916
  47 C :   -0.265793
  48 C :   -0.240817
  49 C :   -0.232049
  50 H :    0.119609
  51 H :    0.111627
  52 H :    0.128704
  53 H :    0.110569
  54 H :    0.131287
  55 H :    0.123629
  56 H :    0.120934
  57 H :    0.120470
  58 H :    0.120093
  59 H :    0.119541
  60 C :   -0.242358
  61 C :   -0.251392
  62 C :   -0.257244
  63 C :   -0.257195
  64 C :   -0.251202
  65 H :    0.120914
  66 H :    0.129626
  67 H :    0.125986
  68 H :    0.124740
  69 H :    0.126766
  70 H :    0.119432
  71 H :    0.127739
  72 H :    0.132197
  73 H :    0.129443
  74 H :    0.114543
  75 C :   -0.261996
  76 C :   -0.248383
  77 C :   -0.252101
  78 C :   -0.246250
  79 C :   -0.227831
  80 H :    0.124046
  81 H :    0.124497
  82 H :    0.128370
  83 H :    0.122204
  84 H :    0.126334
  85 H :    0.125370
  86 H :    0.123446
  87 H :    0.116986
  88 H :    0.117797
  89 H :    0.127873

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.767110  s :     2.767110
      pz      :     0.993358  p :     3.010150
      px      :     1.013069
      py      :     1.003723
      dz2     :     0.059928  d :     0.408658
      dxz     :     0.094274
      dyz     :     0.102560
      dx2y2   :     0.070061
      dxy     :     0.081834
      f0      :     0.008564  f :     0.045632
      f+1     :     0.003647
      f-1     :     0.008109
      f+2     :     0.005200
      f-2     :     0.007522
      f+3     :     0.004330
      f-3     :     0.008259
  1 C s       :     2.770121  s :     2.770121
      pz      :     0.992309  p :     3.001484
      px      :     1.009454
      py      :     0.999721
      dz2     :     0.094113  d :     0.424122
      dxz     :     0.095521
      dyz     :     0.077482
      dx2y2   :     0.067312
      dxy     :     0.089694
      f0      :     0.007960  f :     0.046644
      f+1     :     0.005189
      f-1     :     0.009874
      f+2     :     0.008031
      f-2     :     0.004258
      f+3     :     0.006340
      f-3     :     0.004992
  2 C s       :     2.771525  s :     2.771525
      pz      :     0.989097  p :     3.000135
      px      :     1.009297
      py      :     1.001741
      dz2     :     0.098659  d :     0.428777
      dxz     :     0.056846
      dyz     :     0.113654
      dx2y2   :     0.103934
      dxy     :     0.055685
      f0      :     0.007987  f :     0.047742
      f+1     :     0.008426
      f-1     :     0.008034
      f+2     :     0.004430
      f-2     :     0.006618
      f+3     :     0.007597
      f-3     :     0.004650
  3 C s       :     2.776529  s :     2.776529
      pz      :     0.987640  p :     3.000308
      px      :     1.003751
      py      :     1.008917
      dz2     :     0.104739  d :     0.425322
      dxz     :     0.069431
      dyz     :     0.074022
      dx2y2   :     0.070478
      dxy     :     0.106652
      f0      :     0.005401  f :     0.046322
      f+1     :     0.006874
      f-1     :     0.007469
      f+2     :     0.007592
      f-2     :     0.005228
      f+3     :     0.004642
      f-3     :     0.009116
  4 C s       :     2.781612  s :     2.781612
      pz      :     0.984919  p :     3.001608
      px      :     1.016168
      py      :     1.000521
      dz2     :     0.099705  d :     0.402375
      dxz     :     0.081786
      dyz     :     0.075153
      dx2y2   :     0.113690
      dxy     :     0.032042
      f0      :     0.007384  f :     0.042206
      f+1     :     0.006297
      f-1     :     0.006917
      f+2     :     0.005970
      f-2     :     0.007377
      f+3     :     0.004447
      f-3     :     0.003812
  5 H s       :     0.813019  s :     0.813019
      pz      :     0.018964  p :     0.060272
      px      :     0.027215
      py      :     0.014093
  6 H s       :     0.810745  s :     0.810745
      pz      :     0.024251  p :     0.079418
      px      :     0.027885
      py      :     0.027282
  7 H s       :     0.813835  s :     0.813835
      pz      :     0.021370  p :     0.067675
      px      :     0.031045
      py      :     0.015259
  8 H s       :     0.815378  s :     0.815378
      pz      :     0.014533  p :     0.064922
      px      :     0.021445
      py      :     0.028944
  9 H s       :     0.811046  s :     0.811046
      pz      :     0.015789  p :     0.067569
      px      :     0.037177
      py      :     0.014603
 10 H s       :     0.816861  s :     0.816861
      pz      :     0.019312  p :     0.060605
      px      :     0.014575
      py      :     0.026719
 11 H s       :     0.810677  s :     0.810677
      pz      :     0.013439  p :     0.062182
      px      :     0.027715
      py      :     0.021028
 12 H s       :     0.814839  s :     0.814839
      pz      :     0.032993  p :     0.062335
      px      :     0.016490
      py      :     0.012852
 13 H s       :     0.817734  s :     0.817734
      pz      :     0.014532  p :     0.067320
      px      :     0.015580
      py      :     0.037209
 14 H s       :     0.817554  s :     0.817554
      pz      :     0.015872  p :     0.067204
      px      :     0.036034
      py      :     0.015298
 15 C s       :     2.788603  s :     2.788603
      pz      :     0.993632  p :     3.002432
      px      :     1.006490
      py      :     1.002309
      dz2     :     0.099664  d :     0.407691
      dxz     :     0.075524
      dyz     :     0.094677
      dx2y2   :     0.099478
      dxy     :     0.038348
      f0      :     0.008896  f :     0.043518
      f+1     :     0.006836
      f-1     :     0.005983
      f+2     :     0.005534
      f-2     :     0.007736
      f+3     :     0.004703
      f-3     :     0.003830
 16 C s       :     2.771398  s :     2.771398
      pz      :     1.004198  p :     3.010713
      px      :     1.005367
      py      :     1.001148
      dz2     :     0.076284  d :     0.420260
      dxz     :     0.091838
      dyz     :     0.084023
      dx2y2   :     0.068779
      dxy     :     0.099337
      f0      :     0.004946  f :     0.047381
      f+1     :     0.008349
      f-1     :     0.007570
      f+2     :     0.006883
      f-2     :     0.006640
      f+3     :     0.005330
      f-3     :     0.007664
 17 C s       :     2.769504  s :     2.769504
      pz      :     1.001853  p :     2.997723
      px      :     1.005651
      py      :     0.990219
      dz2     :     0.110570  d :     0.444031
      dxz     :     0.105189
      dyz     :     0.077114
      dx2y2   :     0.105768
      dxy     :     0.045391
      f0      :     0.007141  f :     0.049585
      f+1     :     0.008803
      f-1     :     0.010201
      f+2     :     0.007036
      f-2     :     0.006364
      f+3     :     0.006366
      f-3     :     0.003674
 18 C s       :     2.775690  s :     2.775690
      pz      :     1.002011  p :     3.002250
      px      :     1.008213
      py      :     0.992026
      dz2     :     0.084251  d :     0.425045
      dxz     :     0.084804
      dyz     :     0.104663
      dx2y2   :     0.081835
      dxy     :     0.069492
      f0      :     0.009916  f :     0.046215
      f+1     :     0.006212
      f-1     :     0.007072
      f+2     :     0.005595
      f-2     :     0.006154
      f+3     :     0.005735
      f-3     :     0.005530
 19 C s       :     2.778284  s :     2.778284
      pz      :     0.994593  p :     3.008587
      px      :     1.012802
      py      :     1.001192
      dz2     :     0.087864  d :     0.407631
      dxz     :     0.099560
      dyz     :     0.063322
      dx2y2   :     0.066647
      dxy     :     0.090238
      f0      :     0.007368  f :     0.045014
      f+1     :     0.006324
      f-1     :     0.007424
      f+2     :     0.007323
      f-2     :     0.004959
      f+3     :     0.006019
      f-3     :     0.005597
 20 H s       :     0.815556  s :     0.815556
      pz      :     0.015257  p :     0.060580
      px      :     0.013186
      py      :     0.032137
 21 H s       :     0.814609  s :     0.814609
      pz      :     0.014988  p :     0.063737
      px      :     0.035497
      py      :     0.013252
 22 H s       :     0.813385  s :     0.813385
      pz      :     0.015107  p :     0.065275
      px      :     0.027171
      py      :     0.022997
 23 H s       :     0.809156  s :     0.809156
      pz      :     0.028498  p :     0.066429
      px      :     0.021605
      py      :     0.016325
 24 H s       :     0.809439  s :     0.809439
      pz      :     0.012453  p :     0.058898
      px      :     0.014706
      py      :     0.031738
 25 H s       :     0.818116  s :     0.818116
      pz      :     0.017413  p :     0.065314
      px      :     0.033194
      py      :     0.014707
 26 H s       :     0.807504  s :     0.807504
      pz      :     0.016968  p :     0.061040
      px      :     0.017079
      py      :     0.026993
 27 H s       :     0.813232  s :     0.813232
      pz      :     0.017066  p :     0.064889
      px      :     0.033684
      py      :     0.014138
 28 H s       :     0.813645  s :     0.813645
      pz      :     0.026523  p :     0.065544
      px      :     0.024869
      py      :     0.014153
 29 H s       :     0.815751  s :     0.815751
      pz      :     0.014564  p :     0.065765
      px      :     0.021685
      py      :     0.029517
 30 C s       :     2.776500  s :     2.776500
      pz      :     0.996661  p :     3.004318
      px      :     0.998936
      py      :     1.008721
      dz2     :     0.104929  d :     0.411962
      dxz     :     0.062194
      dyz     :     0.061315
      dx2y2   :     0.075226
      dxy     :     0.108298
      f0      :     0.004069  f :     0.045299
      f+1     :     0.006878
      f-1     :     0.005846
      f+2     :     0.008422
      f-2     :     0.006341
      f+3     :     0.005555
      f-3     :     0.008189
 31 C s       :     2.776359  s :     2.776359
      pz      :     1.003543  p :     3.009041
      px      :     1.007574
      py      :     0.997925
      dz2     :     0.078314  d :     0.408106
      dxz     :     0.100807
      dyz     :     0.073010
      dx2y2   :     0.107970
      dxy     :     0.048004
      f0      :     0.008496  f :     0.043622
      f+1     :     0.005030
      f-1     :     0.005747
      f+2     :     0.006825
      f-2     :     0.006305
      f+3     :     0.005117
      f-3     :     0.006102
 32 C s       :     2.766608  s :     2.766608
      pz      :     1.009074  p :     3.011239
      px      :     1.007042
      py      :     0.995123
      dz2     :     0.073579  d :     0.418768
      dxz     :     0.054105
      dyz     :     0.116078
      dx2y2   :     0.097427
      dxy     :     0.077580
      f0      :     0.005392  f :     0.045838
      f+1     :     0.005776
      f-1     :     0.007002
      f+2     :     0.005020
      f-2     :     0.009727
      f+3     :     0.005301
      f-3     :     0.007621
 33 C s       :     2.775327  s :     2.775327
      pz      :     1.007800  p :     3.007417
      px      :     1.003375
      py      :     0.996242
      dz2     :     0.080932  d :     0.408156
      dxz     :     0.102043
      dyz     :     0.054120
      dx2y2   :     0.081578
      dxy     :     0.089482
      f0      :     0.005447  f :     0.045686
      f+1     :     0.006686
      f-1     :     0.006763
      f+2     :     0.007282
      f-2     :     0.006805
      f+3     :     0.007417
      f-3     :     0.005285
 34 C s       :     2.770378  s :     2.770378
      pz      :     0.995752  p :     3.002126
      px      :     1.003243
      py      :     1.003132
      dz2     :     0.079072  d :     0.424838
      dxz     :     0.069515
      dyz     :     0.115203
      dx2y2   :     0.102643
      dxy     :     0.058404
      f0      :     0.007525  f :     0.046139
      f+1     :     0.005292
      f-1     :     0.007832
      f+2     :     0.006828
      f-2     :     0.006948
      f+3     :     0.007018
      f-3     :     0.004695
 35 H s       :     0.800915  s :     0.800915
      pz      :     0.034809  p :     0.061626
      px      :     0.014673
      py      :     0.012144
 36 H s       :     0.812424  s :     0.812424
      pz      :     0.014797  p :     0.066866
      px      :     0.028829
      py      :     0.023240
 37 H s       :     0.809677  s :     0.809677
      pz      :     0.015429  p :     0.066418
      px      :     0.014674
      py      :     0.036315
 38 H s       :     0.821778  s :     0.821778
      pz      :     0.022787  p :     0.071665
      px      :     0.031937
      py      :     0.016941
 39 H s       :     0.803482  s :     0.803482
      pz      :     0.027363  p :     0.068200
      px      :     0.016655
      py      :     0.024183
 40 H s       :     0.818216  s :     0.818216
      pz      :     0.016385  p :     0.069932
      px      :     0.037137
      py      :     0.016410
 41 H s       :     0.809316  s :     0.809316
      pz      :     0.028148  p :     0.068850
      px      :     0.026182
      py      :     0.014519
 42 H s       :     0.807570  s :     0.807570
      pz      :     0.012930  p :     0.061858
      px      :     0.016531
      py      :     0.032396
 43 H s       :     0.815072  s :     0.815072
      pz      :     0.017379  p :     0.067758
      px      :     0.035557
      py      :     0.014821
 44 H s       :     0.814967  s :     0.814967
      pz      :     0.024802  p :     0.065395
      px      :     0.014925
      py      :     0.025668
 45 C s       :     2.774599  s :     2.774599
      pz      :     0.989605  p :     3.005511
      px      :     0.997641
      py      :     1.018265
      dz2     :     0.083282  d :     0.406651
      dxz     :     0.105069
      dyz     :     0.074714
      dx2y2   :     0.080318
      dxy     :     0.063267
      f0      :     0.008781  f :     0.044778
      f+1     :     0.006927
      f-1     :     0.006026
      f+2     :     0.004424
      f-2     :     0.007115
      f+3     :     0.004496
      f-3     :     0.007009
 46 C s       :     2.757165  s :     2.757165
      pz      :     1.002328  p :     3.004962
      px      :     0.990003
      py      :     1.012632
      dz2     :     0.093915  d :     0.428480
      dxz     :     0.078943
      dyz     :     0.094329
      dx2y2   :     0.069311
      dxy     :     0.091983
      f0      :     0.009124  f :     0.049309
      f+1     :     0.008472
      f-1     :     0.006241
      f+2     :     0.009471
      f-2     :     0.003579
      f+3     :     0.007523
      f-3     :     0.004900
 47 C s       :     2.757245  s :     2.757245
      pz      :     1.007124  p :     2.996358
      px      :     0.984846
      py      :     1.004388
      dz2     :     0.124833  d :     0.459882
      dxz     :     0.105840
      dyz     :     0.078688
      dx2y2   :     0.114237
      dxy     :     0.036283
      f0      :     0.009415  f :     0.052308
      f+1     :     0.009398
      f-1     :     0.008724
      f+2     :     0.006571
      f-2     :     0.008823
      f+3     :     0.003916
      f-3     :     0.005461
 48 C s       :     2.776319  s :     2.776319
      pz      :     0.996101  p :     2.996568
      px      :     0.993342
      py      :     1.007125
      dz2     :     0.060138  d :     0.421206
      dxz     :     0.103022
      dyz     :     0.109656
      dx2y2   :     0.076104
      dxy     :     0.072285
      f0      :     0.007017  f :     0.046724
      f+1     :     0.010364
      f-1     :     0.003604
      f+2     :     0.006482
      f-2     :     0.007973
      f+3     :     0.007157
      f-3     :     0.004128
 49 C s       :     2.783551  s :     2.783551
      pz      :     0.993719  p :     3.012355
      px      :     1.002126
      py      :     1.016511
      dz2     :     0.102417  d :     0.393243
      dxz     :     0.082331
      dyz     :     0.075075
      dx2y2   :     0.057295
      dxy     :     0.076125
      f0      :     0.007400  f :     0.042900
      f+1     :     0.009515
      f-1     :     0.006145
      f+2     :     0.007106
      f-2     :     0.003957
      f+3     :     0.003384
      f-3     :     0.005392
 50 H s       :     0.813833  s :     0.813833
      pz      :     0.015862  p :     0.066558
      px      :     0.015009
      py      :     0.035686
 51 H s       :     0.817486  s :     0.817486
      pz      :     0.025128  p :     0.070887
      px      :     0.022861
      py      :     0.022898
 52 H s       :     0.807349  s :     0.807349
      pz      :     0.024624  p :     0.063947
      px      :     0.014364
      py      :     0.024959
 53 H s       :     0.813835  s :     0.813835
      pz      :     0.018368  p :     0.075596
      px      :     0.027217
      py      :     0.030012
 54 H s       :     0.801499  s :     0.801499
      pz      :     0.015971  p :     0.067214
      px      :     0.015749
      py      :     0.035494
 55 H s       :     0.814609  s :     0.814609
      pz      :     0.014166  p :     0.061762
      px      :     0.033360
      py      :     0.014236
 56 H s       :     0.814531  s :     0.814531
      pz      :     0.018157  p :     0.064534
      px      :     0.014990
      py      :     0.031387
 57 H s       :     0.816342  s :     0.816342
      pz      :     0.023758  p :     0.063188
      px      :     0.017346
      py      :     0.022084
 58 H s       :     0.811958  s :     0.811958
      pz      :     0.015613  p :     0.067949
      px      :     0.029576
      py      :     0.022760
 59 H s       :     0.812515  s :     0.812515
      pz      :     0.017690  p :     0.067943
      px      :     0.015156
      py      :     0.035098
 60 C s       :     2.787063  s :     2.787063
      pz      :     1.004885  p :     3.011187
      px      :     1.006706
      py      :     0.999596
      dz2     :     0.090315  d :     0.399830
      dxz     :     0.084485
      dyz     :     0.084000
      dx2y2   :     0.047040
      dxy     :     0.093990
      f0      :     0.008254  f :     0.044278
      f+1     :     0.004630
      f-1     :     0.009444
      f+2     :     0.007725
      f-2     :     0.004330
      f+3     :     0.004096
      f-3     :     0.005800
 61 C s       :     2.783137  s :     2.783137
      pz      :     0.993193  p :     3.000415
      px      :     1.013210
      py      :     0.994012
      dz2     :     0.090132  d :     0.421438
      dxz     :     0.056605
      dyz     :     0.120419
      dx2y2   :     0.094092
      dxy     :     0.060189
      f0      :     0.007342  f :     0.046403
      f+1     :     0.007711
      f-1     :     0.006908
      f+2     :     0.004599
      f-2     :     0.007701
      f+3     :     0.005476
      f-3     :     0.006666
 62 C s       :     2.781536  s :     2.781536
      pz      :     0.997822  p :     2.989252
      px      :     1.001261
      py      :     0.990170
      dz2     :     0.073947  d :     0.437734
      dxz     :     0.106671
      dyz     :     0.095512
      dx2y2   :     0.071378
      dxy     :     0.090226
      f0      :     0.009349  f :     0.048722
      f+1     :     0.005156
      f-1     :     0.007614
      f+2     :     0.008129
      f-2     :     0.005646
      f+3     :     0.004101
      f-3     :     0.008727
 63 C s       :     2.768246  s :     2.768246
      pz      :     1.007515  p :     3.002959
      px      :     0.994301
      py      :     1.001143
      dz2     :     0.121579  d :     0.436399
      dxz     :     0.074726
      dyz     :     0.095873
      dx2y2   :     0.076989
      dxy     :     0.067232
      f0      :     0.008391  f :     0.049591
      f+1     :     0.008650
      f-1     :     0.008760
      f+2     :     0.007190
      f-2     :     0.007972
      f+3     :     0.006268
      f-3     :     0.002361
 64 C s       :     2.780734  s :     2.780734
      pz      :     0.996382  p :     3.009379
      px      :     1.013763
      py      :     0.999235
      dz2     :     0.067679  d :     0.416103
      dxz     :     0.101321
      dyz     :     0.099590
      dx2y2   :     0.078285
      dxy     :     0.069228
      f0      :     0.007467  f :     0.044986
      f+1     :     0.003941
      f-1     :     0.009118
      f+2     :     0.005803
      f-2     :     0.007311
      f+3     :     0.005115
      f-3     :     0.006230
 65 H s       :     0.808978  s :     0.808978
      pz      :     0.016865  p :     0.070108
      px      :     0.027965
      py      :     0.025277
 66 H s       :     0.809567  s :     0.809567
      pz      :     0.018885  p :     0.060807
      px      :     0.028236
      py      :     0.013686
 67 H s       :     0.808551  s :     0.808551
      pz      :     0.013322  p :     0.065463
      px      :     0.035235
      py      :     0.016906
 68 H s       :     0.814306  s :     0.814306
      pz      :     0.022767  p :     0.060955
      px      :     0.014246
      py      :     0.023941
 69 H s       :     0.817930  s :     0.817930
      pz      :     0.013803  p :     0.055304
      px      :     0.021620
      py      :     0.019881
 70 H s       :     0.816211  s :     0.816211
      pz      :     0.023421  p :     0.064356
      px      :     0.025679
      py      :     0.015256
 71 H s       :     0.805547  s :     0.805547
      pz      :     0.014992  p :     0.066714
      px      :     0.021070
      py      :     0.030652
 72 H s       :     0.808551  s :     0.808551
      pz      :     0.013277  p :     0.059252
      px      :     0.033378
      py      :     0.012597
 73 H s       :     0.814782  s :     0.814782
      pz      :     0.022160  p :     0.055775
      px      :     0.020177
      py      :     0.013438
 74 H s       :     0.813469  s :     0.813469
      pz      :     0.020709  p :     0.071988
      px      :     0.034303
      py      :     0.016976
 75 C s       :     2.749574  s :     2.749574
      pz      :     1.004589  p :     3.010759
      px      :     0.991105
      py      :     1.015065
      dz2     :     0.087018  d :     0.450173
      dxz     :     0.092930
      dyz     :     0.110686
      dx2y2   :     0.092173
      dxy     :     0.067366
      f0      :     0.010279  f :     0.051490
      f+1     :     0.004473
      f-1     :     0.007597
      f+2     :     0.007775
      f-2     :     0.010189
      f+3     :     0.006653
      f-3     :     0.004525
 76 C s       :     2.760176  s :     2.760176
      pz      :     0.999832  p :     2.990091
      px      :     0.983077
      py      :     1.007182
      dz2     :     0.121834  d :     0.447764
      dxz     :     0.054725
      dyz     :     0.075899
      dx2y2   :     0.078604
      dxy     :     0.116702
      f0      :     0.006366  f :     0.050353
      f+1     :     0.004898
      f-1     :     0.008560
      f+2     :     0.006284
      f-2     :     0.009486
      f+3     :     0.006450
      f-3     :     0.008309
 77 C s       :     2.769435  s :     2.769435
      pz      :     1.004632  p :     2.993699
      px      :     0.995678
      py      :     0.993388
      dz2     :     0.101475  d :     0.440601
      dxz     :     0.120656
      dyz     :     0.054931
      dx2y2   :     0.096813
      dxy     :     0.066726
      f0      :     0.007428  f :     0.048366
      f+1     :     0.007556
      f-1     :     0.008561
      f+2     :     0.005805
      f-2     :     0.006389
      f+3     :     0.007175
      f-3     :     0.005453
 78 C s       :     2.773915  s :     2.773915
      pz      :     1.014013  p :     3.003564
      px      :     0.999178
      py      :     0.990373
      dz2     :     0.088199  d :     0.421736
      dxz     :     0.070107
      dyz     :     0.105575
      dx2y2   :     0.079446
      dxy     :     0.078409
      f0      :     0.008621  f :     0.047035
      f+1     :     0.008671
      f-1     :     0.005371
      f+2     :     0.006875
      f-2     :     0.005633
      f+3     :     0.004601
      f-3     :     0.007262
 79 C s       :     2.784964  s :     2.784964
      pz      :     0.999504  p :     2.995930
      px      :     0.999646
      py      :     0.996780
      dz2     :     0.089731  d :     0.403892
      dxz     :     0.088192
      dyz     :     0.069217
      dx2y2   :     0.059577
      dxy     :     0.097174
      f0      :     0.005180  f :     0.043045
      f+1     :     0.007453
      f-1     :     0.006424
      f+2     :     0.006108
      f-2     :     0.006084
      f+3     :     0.006446
      f-3     :     0.005350
 80 H s       :     0.806196  s :     0.806196
      pz      :     0.021297  p :     0.069758
      px      :     0.017639
      py      :     0.030822
 81 H s       :     0.809601  s :     0.809601
      pz      :     0.017544  p :     0.065902
      px      :     0.033324
      py      :     0.015033
 82 H s       :     0.809297  s :     0.809297
      pz      :     0.014780  p :     0.062333
      px      :     0.027608
      py      :     0.019944
 83 H s       :     0.813817  s :     0.813817
      pz      :     0.034655  p :     0.063979
      px      :     0.013940
      py      :     0.015384
 84 H s       :     0.810090  s :     0.810090
      pz      :     0.014202  p :     0.063575
      px      :     0.014927
      py      :     0.034446
 85 H s       :     0.815565  s :     0.815565
      pz      :     0.024987  p :     0.059065
      px      :     0.021377
      py      :     0.012701
 86 H s       :     0.816418  s :     0.816418
      pz      :     0.019717  p :     0.060136
      px      :     0.013149
      py      :     0.027270
 87 H s       :     0.815461  s :     0.815461
      pz      :     0.014900  p :     0.067553
      px      :     0.032071
      py      :     0.020582
 88 H s       :     0.817635  s :     0.817635
      pz      :     0.032065  p :     0.064568
      px      :     0.017094
      py      :     0.015409
 89 H s       :     0.809185  s :     0.809185
      pz      :     0.013455  p :     0.062941
      px      :     0.023031
      py      :     0.026455


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.1097     6.0000    -0.1097     3.9959     3.6826     0.3133
  1 C      6.1876     6.0000    -0.1876     4.0008     3.6811     0.3197
  2 C      6.1597     6.0000    -0.1597     3.9967     3.6783     0.3184
  3 C      6.1765     6.0000    -0.1765     4.0102     3.6911     0.3191
  4 C      6.1901     6.0000    -0.1901     4.0044     3.6808     0.3236
  5 H      0.9354     1.0000     0.0646     0.9985     0.9434     0.0550
  6 H      0.9220     1.0000     0.0780     0.9960     0.9484     0.0476
  7 H      0.9174     1.0000     0.0826     0.9845     0.9338     0.0507
  8 H      0.9171     1.0000     0.0829     0.9871     0.9349     0.0522
  9 H      0.9256     1.0000     0.0744     0.9875     0.9361     0.0513
 10 H      0.9089     1.0000     0.0911     0.9824     0.9302     0.0522
 11 H      0.9203     1.0000     0.0797     0.9837     0.9304     0.0533
 12 H      0.9046     1.0000     0.0954     0.9859     0.9342     0.0518
 13 H      0.9116     1.0000     0.0884     0.9868     0.9360     0.0508
 14 H      0.9142     1.0000     0.0858     0.9850     0.9334     0.0517
 15 C      6.2018     6.0000    -0.2018     3.9920     3.6601     0.3319
 16 C      6.1434     6.0000    -0.1434     3.9696     3.6489     0.3207
 17 C      6.1749     6.0000    -0.1749     3.9840     3.6580     0.3260
 18 C      6.1658     6.0000    -0.1658     3.9780     3.6528     0.3252
 19 C      6.1881     6.0000    -0.1881     4.0139     3.6902     0.3236
 20 H      0.9049     1.0000     0.0951     0.9819     0.9290     0.0529
 21 H      0.8973     1.0000     0.1027     0.9778     0.9255     0.0523
 22 H      0.9306     1.0000     0.0694     0.9949     0.9403     0.0545
 23 H      0.9020     1.0000     0.0980     0.9841     0.9338     0.0503
 24 H      0.9395     1.0000     0.0605     0.9891     0.9322     0.0569
 25 H      0.9077     1.0000     0.0923     0.9809     0.9303     0.0506
 26 H      0.9013     1.0000     0.0987     0.9783     0.9247     0.0536
 27 H      0.9135     1.0000     0.0865     0.9888     0.9372     0.0516
 28 H      0.9197     1.0000     0.0803     0.9903     0.9382     0.0521
 29 H      0.8983     1.0000     0.1017     0.9827     0.9327     0.0500
 30 C      6.0914     6.0000    -0.0914     4.0014     3.6798     0.3216
 31 C      6.2247     6.0000    -0.2247     4.0124     3.6812     0.3312
 32 C      6.1597     6.0000    -0.1597     4.0182     3.6951     0.3231
 33 C      6.0794     6.0000    -0.0794     4.0000     3.6770     0.3230
 34 C      6.2304     6.0000    -0.2304     4.0525     3.7238     0.3287
 35 H      0.9504     1.0000     0.0496     1.0091     0.9534     0.0557
 36 H      0.9137     1.0000     0.0863     0.9902     0.9388     0.0514
 37 H      0.9037     1.0000     0.0963     0.9763     0.9255     0.0508
 38 H      0.9302     1.0000     0.0698     0.9812     0.9283     0.0529
 39 H      0.9077     1.0000     0.0923     0.9815     0.9305     0.0510
 40 H      0.9102     1.0000     0.0898     0.9867     0.9355     0.0512
 41 H      0.9347     1.0000     0.0653     1.0072     0.9553     0.0519
 42 H      0.9601     1.0000     0.0399     1.0177     0.9595     0.0582
 43 H      0.9018     1.0000     0.0982     0.9813     0.9313     0.0500
 44 H      0.9101     1.0000     0.0899     0.9799     0.9268     0.0531
 45 C      6.2372     6.0000    -0.2372     4.0128     3.6874     0.3254
 46 C      6.1008     6.0000    -0.1008     3.9901     3.6802     0.3099
 47 C      6.1730     6.0000    -0.1730     4.0095     3.6959     0.3136
 48 C      6.1612     6.0000    -0.1612     4.0054     3.6841     0.3213
 49 C      6.1068     6.0000    -0.1068     3.9718     3.6472     0.3246
 50 H      0.9149     1.0000     0.0851     0.9848     0.9330     0.0518
 51 H      0.9052     1.0000     0.0948     0.9855     0.9364     0.0492
 52 H      0.9246     1.0000     0.0754     0.9896     0.9379     0.0516
 53 H      0.9213     1.0000     0.0787     0.9929     0.9450     0.0479
 54 H      0.9322     1.0000     0.0678     0.9873     0.9344     0.0529
 55 H      0.9141     1.0000     0.0859     0.9873     0.9356     0.0517
 56 H      0.9144     1.0000     0.0856     0.9862     0.9350     0.0512
 57 H      0.9154     1.0000     0.0846     0.9851     0.9330     0.0521
 58 H      0.9526     1.0000     0.0474     1.0162     0.9619     0.0543
 59 H      0.9276     1.0000     0.0724     0.9930     0.9404     0.0526
 60 C      6.1723     6.0000    -0.1723     4.0092     3.6833     0.3259
 61 C      6.1509     6.0000    -0.1509     3.9919     3.6694     0.3224
 62 C      6.1896     6.0000    -0.1896     4.0099     3.6852     0.3248
 63 C      6.1225     6.0000    -0.1225     3.9834     3.6675     0.3159
 64 C      6.1993     6.0000    -0.1993     4.0211     3.6924     0.3287
 65 H      0.9130     1.0000     0.0870     0.9914     0.9416     0.0498
 66 H      0.9033     1.0000     0.0967     0.9826     0.9299     0.0527
 67 H      0.9213     1.0000     0.0787     0.9897     0.9371     0.0526
 68 H      0.9122     1.0000     0.0878     0.9885     0.9360     0.0526
 69 H      0.9181     1.0000     0.0819     0.9853     0.9304     0.0549
 70 H      0.9235     1.0000     0.0765     0.9868     0.9344     0.0524
 71 H      0.9125     1.0000     0.0875     0.9893     0.9383     0.0510
 72 H      0.9168     1.0000     0.0832     0.9865     0.9331     0.0534
 73 H      0.9446     1.0000     0.0554     0.9992     0.9420     0.0572
 74 H      0.8993     1.0000     0.1007     0.9818     0.9332     0.0486
 75 C      6.1645     6.0000    -0.1645     3.9934     3.6818     0.3116
 76 C      6.1439     6.0000    -0.1439     4.0143     3.6992     0.3151
 77 C      6.1761     6.0000    -0.1761     4.0296     3.7106     0.3190
 78 C      6.1628     6.0000    -0.1628     3.9924     3.6695     0.3229
 79 C      6.1925     6.0000    -0.1925     4.0195     3.6870     0.3326
 80 H      0.9123     1.0000     0.0877     0.9815     0.9315     0.0501
 81 H      0.9187     1.0000     0.0813     0.9876     0.9368     0.0507
 82 H      0.9242     1.0000     0.0758     0.9843     0.9315     0.0528
 83 H      0.9090     1.0000     0.0910     0.9871     0.9362     0.0509
 84 H      0.9218     1.0000     0.0782     0.9867     0.9337     0.0530
 85 H      0.9117     1.0000     0.0883     0.9812     0.9277     0.0536
 86 H      0.8982     1.0000     0.1018     0.9816     0.9298     0.0519
 87 H      0.9354     1.0000     0.0646     0.9837     0.9298     0.0539
 88 H      0.9000     1.0000     0.1000     0.9817     0.9307     0.0511
 89 H      0.9310     1.0000     0.0690     0.9917     0.9359     0.0558

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9091 B(  0-C ,  4-C ) :   0.9051 B(  0-C ,  5-H ) :   0.9416 
B(  0-C ,  6-H ) :   0.9621 B(  1-C ,  2-C ) :   0.8977 B(  1-C ,  7-H ) :   0.9551 
B(  1-C ,  8-H ) :   0.9517 B(  2-C ,  3-C ) :   0.9153 B(  2-C ,  9-H ) :   0.9605 
B(  2-C , 10-H ) :   0.9437 B(  3-C ,  4-C ) :   0.9028 B(  3-C , 11-H ) :   0.9570 
B(  3-C , 12-H ) :   0.9436 B(  4-C , 13-H ) :   0.9558 B(  4-C , 14-H ) :   0.9500 
B( 15-C , 16-C ) :   0.9000 B( 15-C , 19-C ) :   0.9040 B( 15-C , 20-H ) :   0.9421 
B( 15-C , 21-H ) :   0.9524 B( 16-C , 17-C ) :   0.8848 B( 16-C , 22-H ) :   0.9550 
B( 16-C , 23-H ) :   0.9444 B( 17-C , 18-C ) :   0.8988 B( 17-C , 24-H ) :   0.9573 
B( 17-C , 25-H ) :   0.9472 B( 18-C , 19-C ) :   0.9096 B( 18-C , 26-H ) :   0.9495 
B( 18-C , 27-H ) :   0.9452 B( 19-C , 28-H ) :   0.9534 B( 19-C , 29-H ) :   0.9471 
B( 30-C , 31-C ) :   0.9023 B( 30-C , 34-C ) :   0.9132 B( 30-C , 35-H ) :   0.9555 
B( 30-C , 36-H ) :   0.9507 B( 31-C , 32-C ) :   0.8937 B( 31-C , 37-H ) :   0.9545 
B( 31-C , 38-H ) :   0.9579 B( 32-C , 33-C ) :   0.9161 B( 32-C , 39-H ) :   0.9525 
B( 32-C , 40-H ) :   0.9547 B( 33-C , 34-C ) :   0.9013 B( 33-C , 41-H ) :   0.9567 
B( 33-C , 42-H ) :   0.9436 B( 34-C , 43-H ) :   0.9551 B( 34-C , 44-H ) :   0.9616 
B( 45-C , 46-C ) :   0.9035 B( 45-C , 49-C ) :   0.8948 B( 45-C , 50-H ) :   0.9537 
B( 45-C , 51-H ) :   0.9550 B( 46-C , 47-C ) :   0.9194 B( 46-C , 52-H ) :   0.9509 
B( 46-C , 53-H ) :   0.9541 B( 47-C , 48-C ) :   0.9007 B( 47-C , 54-H ) :   0.9633 
B( 47-C , 55-H ) :   0.9491 B( 48-C , 49-C ) :   0.8968 B( 48-C , 56-H ) :   0.9577 
B( 48-C , 57-H ) :   0.9481 B( 49-C , 58-H ) :   0.9604 B( 49-C , 59-H ) :   0.9468 
B( 60-C , 61-C ) :   0.9156 B( 60-C , 64-C ) :   0.9181 B( 60-C , 65-H ) :   0.9481 
B( 60-C , 66-H ) :   0.9386 B( 61-C , 62-C ) :   0.9006 B( 61-C , 67-H ) :   0.9509 
B( 61-C , 68-H ) :   0.9519 B( 62-C , 63-C ) :   0.9148 B( 62-C , 69-H ) :   0.9532 
B( 62-C , 70-H ) :   0.9494 B( 63-C , 64-C ) :   0.8969 B( 63-C , 71-H ) :   0.9513 
B( 63-C , 72-H ) :   0.9473 B( 64-C , 73-H ) :   0.9484 B( 64-C , 74-H ) :   0.9521 
B( 75-C , 76-C ) :   0.9038 B( 75-C , 79-C ) :   0.9179 B( 75-C , 80-H ) :   0.9511 
B( 75-C , 81-H ) :   0.9517 B( 76-C , 77-C ) :   0.9257 B( 76-C , 82-H ) :   0.9588 
B( 76-C , 83-H ) :   0.9503 B( 77-C , 78-C ) :   0.9164 B( 77-C , 84-H ) :   0.9550 
B( 77-C , 85-H ) :   0.9446 B( 78-C , 79-C ) :   0.8949 B( 78-C , 86-H ) :   0.9465 
B( 78-C , 87-H ) :   0.9574 B( 79-C , 88-H ) :   0.9408 B( 79-C , 89-H ) :   0.9606 



                *******************************************
                * RELAXED MP2 DENSITY POPULATION ANALYSIS *
                *******************************************

------------------------------------------------------------------------------
                           ORCA POPULATION ANALYSIS
------------------------------------------------------------------------------
Input electron density              ... MyMol.pmp2re
BaseName (.gbw .S,...)              ... MyMol

                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.175318
   1 C :   -0.233136
   2 C :   -0.211409
   3 C :   -0.224422
   4 C :   -0.237922
   5 H :    0.094821
   6 H :    0.105100
   7 H :    0.109009
   8 H :    0.107980
   9 H :    0.101612
  10 H :    0.114382
  11 H :    0.105420
  12 H :    0.118772
  13 H :    0.113955
  14 H :    0.110879
  15 C :   -0.247578
  16 C :   -0.202983
  17 C :   -0.226764
  18 C :   -0.215963
  19 C :   -0.235382
  20 H :    0.115618
  21 H :    0.128417
  22 H :    0.101677
  23 H :    0.117477
  24 H :    0.093348
  25 H :    0.115173
  26 H :    0.124953
  27 H :    0.109229
  28 H :    0.109694
  29 H :    0.122247
  30 C :   -0.164114
  31 C :   -0.276116
  32 C :   -0.210950
  33 C :   -0.151500
  34 C :   -0.268891
  35 H :    0.096651
  36 H :    0.110503
  37 H :    0.128422
  38 H :    0.099838
  39 H :    0.115386
  40 H :    0.112577
  41 H :    0.093968
  42 H :    0.074902
  43 H :    0.120585
  44 H :    0.115830
  45 C :   -0.273580
  46 C :   -0.161706
  47 C :   -0.217622
  48 C :   -0.216357
  49 C :   -0.183703
  50 H :    0.112368
  51 H :    0.120570
  52 H :    0.102036
  53 H :    0.103593
  54 H :    0.095879
  55 H :    0.110271
  56 H :    0.110992
  57 H :    0.109568
  58 H :    0.085005
  59 H :    0.098800
  60 C :   -0.224021
  61 C :   -0.198012
  62 C :   -0.239457
  63 C :   -0.174099
  64 C :   -0.262244
  65 H :    0.111088
  66 H :    0.120668
  67 H :    0.102382
  68 H :    0.112023
  69 H :    0.107469
  70 H :    0.102055
  71 H :    0.110622
  72 H :    0.107689
  73 H :    0.091821
  74 H :    0.129513
  75 C :   -0.224242
  76 C :   -0.192900
  77 C :   -0.222600
  78 C :   -0.211981
  79 C :   -0.244488
  80 H :    0.116107
  81 H :    0.109101
  82 H :    0.100452
  83 H :    0.115010
  84 H :    0.104189
  85 H :    0.112219
  86 H :    0.121534
  87 H :    0.091307
  88 H :    0.119650
  89 H :    0.107048
Sum of atomic charges:   -0.0000000


                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.250500
   1 C :   -0.261639
   2 C :   -0.267619
   3 C :   -0.268203
   4 C :   -0.247089
   5 H :    0.136946
   6 H :    0.117495
   7 H :    0.128062
   8 H :    0.129179
   9 H :    0.130827
  10 H :    0.132976
  11 H :    0.137579
  12 H :    0.133108
  13 H :    0.124492
  14 H :    0.124875
  15 C :   -0.262304
  16 C :   -0.269445
  17 C :   -0.281000
  18 C :   -0.269204
  19 C :   -0.259330
  20 H :    0.134915
  21 H :    0.131364
  22 H :    0.130202
  23 H :    0.133883
  24 H :    0.143308
  25 H :    0.125858
  26 H :    0.141441
  27 H :    0.132185
  28 H :    0.130484
  29 H :    0.127599
  30 C :   -0.257870
  31 C :   -0.256471
  32 C :   -0.261418
  33 C :   -0.255678
  34 C :   -0.262928
  35 H :    0.147903
  36 H :    0.130451
  37 H :    0.133852
  38 H :    0.115205
  39 H :    0.138199
  40 H :    0.120692
  41 H :    0.131043
  42 H :    0.140726
  43 H :    0.126693
  44 H :    0.129678
  45 C :   -0.250571
  46 C :   -0.258439
  47 C :   -0.285157
  48 C :   -0.260151
  49 C :   -0.251440
  50 H :    0.129946
  51 H :    0.120315
  52 H :    0.139177
  53 H :    0.118506
  54 H :    0.141113
  55 H :    0.134239
  56 H :    0.130841
  57 H :    0.130685
  58 H :    0.129100
  59 H :    0.128496
  60 C :   -0.261980
  61 C :   -0.270818
  62 C :   -0.277452
  63 C :   -0.277192
  64 C :   -0.271804
  65 H :    0.129461
  66 H :    0.139903
  67 H :    0.135515
  68 H :    0.135390
  69 H :    0.138368
  70 H :    0.129065
  71 H :    0.136859
  72 H :    0.143465
  73 H :    0.140962
  74 H :    0.122999
  75 C :   -0.281530
  76 C :   -0.268092
  77 C :   -0.272149
  78 C :   -0.265969
  79 C :   -0.247998
  80 H :    0.132703
  81 H :    0.134269
  82 H :    0.138686
  83 H :    0.132054
  84 H :    0.136625
  85 H :    0.136367
  86 H :    0.133854
  87 H :    0.125838
  88 H :    0.127398
  89 H :    0.138023

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.772940  s :     2.772940
      pz      :     1.000516  p :     3.033870
      px      :     1.024727
      py      :     1.008627
      dz2     :     0.059068  d :     0.398293
      dxz     :     0.090919
      dyz     :     0.100246
      dx2y2   :     0.069273
      dxy     :     0.078786
      f0      :     0.008597  f :     0.045396
      f+1     :     0.003635
      f-1     :     0.008100
      f+2     :     0.005163
      f-2     :     0.007376
      f+3     :     0.004255
      f-3     :     0.008270
  1 C s       :     2.775831  s :     2.775831
      pz      :     0.997646  p :     3.025127
      px      :     1.020828
      py      :     1.006654
      dz2     :     0.090970  d :     0.414320
      dxz     :     0.092940
      dyz     :     0.078266
      dx2y2   :     0.066101
      dxy     :     0.086044
      f0      :     0.007872  f :     0.046360
      f+1     :     0.005181
      f-1     :     0.009966
      f+2     :     0.007886
      f-2     :     0.004268
      f+3     :     0.006127
      f-3     :     0.005061
  2 C s       :     2.777119  s :     2.777119
      pz      :     0.993042  p :     3.024144
      px      :     1.021950
      py      :     1.009152
      dz2     :     0.095933  d :     0.418866
      dxz     :     0.056812
      dyz     :     0.111561
      dx2y2   :     0.099679
      dxy     :     0.054881
      f0      :     0.007928  f :     0.047490
      f+1     :     0.008355
      f-1     :     0.008151
      f+2     :     0.004400
      f-2     :     0.006566
      f+3     :     0.007366
      f-3     :     0.004724
  3 C s       :     2.782151  s :     2.782151
      pz      :     0.995900  p :     3.024881
      px      :     1.014786
      py      :     1.014195
      dz2     :     0.101464  d :     0.415097
      dxz     :     0.066562
      dyz     :     0.073857
      dx2y2   :     0.070084
      dxy     :     0.103130
      f0      :     0.005334  f :     0.046074
      f+1     :     0.006729
      f-1     :     0.007483
      f+2     :     0.007648
      f-2     :     0.005237
      f+3     :     0.004643
      f-3     :     0.009001
  4 C s       :     2.787520  s :     2.787520
      pz      :     0.987090  p :     3.025081
      px      :     1.027605
      py      :     1.010386
      dz2     :     0.098044  d :     0.392535
      dxz     :     0.080363
      dyz     :     0.073698
      dx2y2   :     0.108693
      dxy     :     0.031738
      f0      :     0.007421  f :     0.041953
      f+1     :     0.006266
      f-1     :     0.006815
      f+2     :     0.005948
      f-2     :     0.007456
      f+3     :     0.004306
      f-3     :     0.003740
  5 H s       :     0.801630  s :     0.801630
      pz      :     0.019449  p :     0.061424
      px      :     0.027395
      py      :     0.014580
  6 H s       :     0.801744  s :     0.801744
      pz      :     0.024808  p :     0.080762
      px      :     0.028309
      py      :     0.027645
  7 H s       :     0.802890  s :     0.802890
      pz      :     0.021915  p :     0.069049
      px      :     0.031195
      py      :     0.015939
  8 H s       :     0.804627  s :     0.804627
      pz      :     0.015159  p :     0.066194
      px      :     0.021897
      py      :     0.029138
  9 H s       :     0.800269  s :     0.800269
      pz      :     0.016409  p :     0.068904
      px      :     0.037164
      py      :     0.015331
 10 H s       :     0.805218  s :     0.805218
      pz      :     0.019741  p :     0.061807
      px      :     0.015126
      py      :     0.026939
 11 H s       :     0.798989  s :     0.798989
      pz      :     0.014037  p :     0.063433
      px      :     0.027931
      py      :     0.021465
 12 H s       :     0.803386  s :     0.803386
      pz      :     0.033012  p :     0.063506
      px      :     0.017030
      py      :     0.013464
 13 H s       :     0.806942  s :     0.806942
      pz      :     0.015167  p :     0.068567
      px      :     0.016200
      py      :     0.037200
 14 H s       :     0.806672  s :     0.806672
      pz      :     0.016438  p :     0.068454
      px      :     0.036118
      py      :     0.015898
 15 C s       :     2.794950  s :     2.794950
      pz      :     0.995928  p :     3.026183
      px      :     1.017869
      py      :     1.012386
      dz2     :     0.098255  d :     0.397941
      dxz     :     0.074086
      dyz     :     0.092434
      dx2y2   :     0.095063
      dxy     :     0.038103
      f0      :     0.008886  f :     0.043230
      f+1     :     0.006723
      f-1     :     0.006058
      f+2     :     0.005447
      f-2     :     0.007754
      f+3     :     0.004573
      f-3     :     0.003790
 16 C s       :     2.777765  s :     2.777765
      pz      :     1.012457  p :     3.034446
      px      :     1.012895
      py      :     1.009094
      dz2     :     0.075588  d :     0.410130
      dxz     :     0.088410
      dyz     :     0.081303
      dx2y2   :     0.069795
      dxy     :     0.095033
      f0      :     0.004897  f :     0.047105
      f+1     :     0.008283
      f-1     :     0.007596
      f+2     :     0.006968
      f-2     :     0.006455
      f+3     :     0.005327
      f-3     :     0.007577
 17 C s       :     2.775665  s :     2.775665
      pz      :     1.003950  p :     3.021663
      px      :     1.015159
      py      :     1.002553
      dz2     :     0.107750  d :     0.434396
      dxz     :     0.104098
      dyz     :     0.077169
      dx2y2   :     0.101743
      dxy     :     0.043635
      f0      :     0.007028  f :     0.049277
      f+1     :     0.008926
      f-1     :     0.010142
      f+2     :     0.006970
      f-2     :     0.006369
      f+3     :     0.006228
      f-3     :     0.003613
 18 C s       :     2.781898  s :     2.781898
      pz      :     1.008519  p :     3.026108
      px      :     1.020344
      py      :     0.997245
      dz2     :     0.081443  d :     0.415288
      dxz     :     0.083496
      dyz     :     0.103793
      dx2y2   :     0.079282
      dxy     :     0.067273
      f0      :     0.009833  f :     0.045910
      f+1     :     0.006261
      f-1     :     0.007091
      f+2     :     0.005509
      f-2     :     0.006091
      f+3     :     0.005534
      f-3     :     0.005592
 19 C s       :     2.784449  s :     2.784449
      pz      :     1.001040  p :     3.032811
      px      :     1.023714
      py      :     1.008057
      dz2     :     0.084682  d :     0.397307
      dxz     :     0.095274
      dyz     :     0.064510
      dx2y2   :     0.066116
      dxy     :     0.086724
      f0      :     0.007466  f :     0.044762
      f+1     :     0.006125
      f-1     :     0.007390
      f+2     :     0.007239
      f-2     :     0.005039
      f+3     :     0.005831
      f-3     :     0.005672
 20 H s       :     0.803290  s :     0.803290
      pz      :     0.015762  p :     0.061795
      px      :     0.013766
      py      :     0.032267
 21 H s       :     0.803725  s :     0.803725
      pz      :     0.015481  p :     0.064910
      px      :     0.035485
      py      :     0.013944
 22 H s       :     0.803285  s :     0.803285
      pz      :     0.015843  p :     0.066513
      px      :     0.027361
      py      :     0.023309
 23 H s       :     0.798424  s :     0.798424
      pz      :     0.028834  p :     0.067693
      px      :     0.021867
      py      :     0.016992
 24 H s       :     0.796435  s :     0.796435
      pz      :     0.013128  p :     0.060257
      px      :     0.015165
      py      :     0.031964
 25 H s       :     0.807504  s :     0.807504
      pz      :     0.017957  p :     0.066638
      px      :     0.033304
      py      :     0.015376
 26 H s       :     0.796377  s :     0.796377
      pz      :     0.017532  p :     0.062183
      px      :     0.017617
      py      :     0.027034
 27 H s       :     0.801575  s :     0.801575
      pz      :     0.017722  p :     0.066240
      px      :     0.033793
      py      :     0.014725
 28 H s       :     0.802688  s :     0.802688
      pz      :     0.026873  p :     0.066828
      px      :     0.025188
      py      :     0.014767
 29 H s       :     0.805449  s :     0.805449
      pz      :     0.015174  p :     0.066952
      px      :     0.022164
      py      :     0.029614
 30 C s       :     2.782845  s :     2.782845
      pz      :     1.007092  p :     3.028517
      px      :     1.006033
      py      :     1.015391
      dz2     :     0.101160  d :     0.401491
      dxz     :     0.060373
      dyz     :     0.060433
      dx2y2   :     0.074943
      dxy     :     0.104582
      f0      :     0.003902  f :     0.045017
      f+1     :     0.006783
      f-1     :     0.005883
      f+2     :     0.008471
      f-2     :     0.006328
      f+3     :     0.005578
      f-3     :     0.008073
 31 C s       :     2.782973  s :     2.782973
      pz      :     1.009383  p :     3.031988
      px      :     1.015624
      py      :     1.006981
      dz2     :     0.078850  d :     0.398198
      dxz     :     0.097449
      dyz     :     0.070345
      dx2y2   :     0.103338
      dxy     :     0.048216
      f0      :     0.008403  f :     0.043312
      f+1     :     0.005100
      f-1     :     0.005718
      f+2     :     0.006623
      f-2     :     0.006355
      f+3     :     0.005079
      f-3     :     0.006034
 32 C s       :     2.772705  s :     2.772705
      pz      :     1.018969  p :     3.034199
      px      :     1.016425
      py      :     0.998806
      dz2     :     0.072232  d :     0.409008
      dxz     :     0.053857
      dyz     :     0.112103
      dx2y2   :     0.095553
      dxy     :     0.075264
      f0      :     0.005492  f :     0.045507
      f+1     :     0.005719
      f-1     :     0.006799
      f+2     :     0.004968
      f-2     :     0.009732
      f+3     :     0.005188
      f-3     :     0.007608
 33 C s       :     2.782055  s :     2.782055
      pz      :     1.016029  p :     3.030233
      px      :     1.010796
      py      :     1.003409
      dz2     :     0.078874  d :     0.397969
      dxz     :     0.097435
      dyz     :     0.054876
      dx2y2   :     0.081029
      dxy     :     0.085755
      f0      :     0.005528  f :     0.045420
      f+1     :     0.006468
      f-1     :     0.006763
      f+2     :     0.007165
      f-2     :     0.006905
      f+3     :     0.007242
      f-3     :     0.005349
 34 C s       :     2.776425  s :     2.776425
      pz      :     1.001917  p :     3.025381
      px      :     1.013575
      py      :     1.009890
      dz2     :     0.079349  d :     0.415314
      dxz     :     0.067190
      dyz     :     0.111174
      dx2y2   :     0.099018
      dxy     :     0.058584
      f0      :     0.007485  f :     0.045808
      f+1     :     0.005277
      f-1     :     0.007834
      f+2     :     0.006638
      f-2     :     0.006958
      f+3     :     0.006906
      f-3     :     0.004710
 35 H s       :     0.789259  s :     0.789259
      pz      :     0.034867  p :     0.062838
      px      :     0.015127
      py      :     0.012843
 36 H s       :     0.801334  s :     0.801334
      pz      :     0.015498  p :     0.068214
      px      :     0.029043
      py      :     0.023674
 37 H s       :     0.798387  s :     0.798387
      pz      :     0.016083  p :     0.067761
      px      :     0.015298
      py      :     0.036381
 38 H s       :     0.811652  s :     0.811652
      pz      :     0.023355  p :     0.073142
      px      :     0.032179
      py      :     0.017609
 39 H s       :     0.792303  s :     0.792303
      pz      :     0.027728  p :     0.069498
      px      :     0.017300
      py      :     0.024470
 40 H s       :     0.807959  s :     0.807959
      pz      :     0.017150  p :     0.071349
      px      :     0.037151
      py      :     0.017049
 41 H s       :     0.798781  s :     0.798781
      pz      :     0.028510  p :     0.070176
      px      :     0.026410
      py      :     0.015257
 42 H s       :     0.796363  s :     0.796363
      pz      :     0.013578  p :     0.062912
      px      :     0.017067
      py      :     0.032267
 43 H s       :     0.804191  s :     0.804191
      pz      :     0.017932  p :     0.069116
      px      :     0.035677
      py      :     0.015507
 44 H s       :     0.803456  s :     0.803456
      pz      :     0.025215  p :     0.066866
      px      :     0.015585
      py      :     0.026066
 45 C s       :     2.780375  s :     2.780375
      pz      :     0.994114  p :     3.028799
      px      :     1.002159
      py      :     1.032526
      dz2     :     0.080122  d :     0.396884
      dxz     :     0.104237
      dyz     :     0.073505
      dx2y2   :     0.076137
      dxy     :     0.062882
      f0      :     0.008778  f :     0.044514
      f+1     :     0.006877
      f-1     :     0.006036
      f+2     :     0.004440
      f-2     :     0.006978
      f+3     :     0.004520
      f-3     :     0.006884
 46 C s       :     2.762561  s :     2.762561
      pz      :     1.009654  p :     3.028150
      px      :     0.994282
      py      :     1.024214
      dz2     :     0.091319  d :     0.418657
      dxz     :     0.079847
      dyz     :     0.090352
      dx2y2   :     0.067481
      dxy     :     0.089658
      f0      :     0.009178  f :     0.049071
      f+1     :     0.008476
      f-1     :     0.006089
      f+2     :     0.009384
      f-2     :     0.003632
      f+3     :     0.007458
      f-3     :     0.004853
 47 C s       :     2.762630  s :     2.762630
      pz      :     1.008185  p :     3.019946
      px      :     0.994005
      py      :     1.017757
      dz2     :     0.122548  d :     0.450557
      dxz     :     0.104217
      dyz     :     0.078606
      dx2y2   :     0.109189
      dxy     :     0.035996
      f0      :     0.009472  f :     0.052023
      f+1     :     0.009379
      f-1     :     0.008575
      f+2     :     0.006548
      f-2     :     0.008880
      f+3     :     0.003897
      f-3     :     0.005274
 48 C s       :     2.782275  s :     2.782275
      pz      :     1.003622  p :     3.020328
      px      :     0.996251
      py      :     1.020455
      dz2     :     0.060774  d :     0.411070
      dxz     :     0.099074
      dyz     :     0.105717
      dx2y2   :     0.074319
      dxy     :     0.071185
      f0      :     0.006985  f :     0.046478
      f+1     :     0.010454
      f-1     :     0.003585
      f+2     :     0.006353
      f-2     :     0.007883
      f+3     :     0.007093
      f-3     :     0.004126
 49 C s       :     2.790180  s :     2.790180
      pz      :     0.997432  p :     3.035652
      px      :     1.010003
      py      :     1.028217
      dz2     :     0.099098  d :     0.382976
      dxz     :     0.081158
      dyz     :     0.074384
      dx2y2   :     0.055498
      dxy     :     0.072839
      f0      :     0.007323  f :     0.042633
      f+1     :     0.009532
      f-1     :     0.006179
      f+2     :     0.007063
      f-2     :     0.003945
      f+3     :     0.003388
      f-3     :     0.005204
 50 H s       :     0.802148  s :     0.802148
      pz      :     0.016489  p :     0.067906
      px      :     0.015614
      py      :     0.035804
 51 H s       :     0.807473  s :     0.807473
      pz      :     0.025496  p :     0.072212
      px      :     0.023341
      py      :     0.023375
 52 H s       :     0.795563  s :     0.795563
      pz      :     0.025118  p :     0.065261
      px      :     0.014912
      py      :     0.025230
 53 H s       :     0.804467  s :     0.804467
      pz      :     0.019091  p :     0.077027
      px      :     0.027598
      py      :     0.030338
 54 H s       :     0.790222  s :     0.790222
      pz      :     0.016640  p :     0.068665
      px      :     0.016386
      py      :     0.035640
 55 H s       :     0.802611  s :     0.802611
      pz      :     0.014763  p :     0.063150
      px      :     0.033537
      py      :     0.014849
 56 H s       :     0.803352  s :     0.803352
      pz      :     0.018769  p :     0.065807
      px      :     0.015585
      py      :     0.031453
 57 H s       :     0.804890  s :     0.804890
      pz      :     0.024156  p :     0.064425
      px      :     0.017741
      py      :     0.022529
 58 H s       :     0.801737  s :     0.801737
      pz      :     0.016119  p :     0.069163
      px      :     0.029894
      py      :     0.023149
 59 H s       :     0.802312  s :     0.802312
      pz      :     0.018268  p :     0.069192
      px      :     0.015886
      py      :     0.035038
 60 C s       :     2.793437  s :     2.793437
      pz      :     1.010269  p :     3.034959
      px      :     1.017412
      py      :     1.007277
      dz2     :     0.088655  d :     0.389525
      dxz     :     0.081529
      dyz     :     0.082956
      dx2y2   :     0.046263
      dxy     :     0.090122
      f0      :     0.008238  f :     0.044060
      f+1     :     0.004612
      f-1     :     0.009490
      f+2     :     0.007674
      f-2     :     0.004258
      f+3     :     0.004042
      f-3     :     0.005745
 61 C s       :     2.789087  s :     2.789087
      pz      :     0.998023  p :     3.024061
      px      :     1.025727
      py      :     1.000311
      dz2     :     0.088317  d :     0.411540
      dxz     :     0.056374
      dyz     :     0.116977
      dx2y2   :     0.091300
      dxy     :     0.058573
      f0      :     0.007347  f :     0.046130
      f+1     :     0.007668
      f-1     :     0.006862
      f+2     :     0.004592
      f-2     :     0.007605
      f+3     :     0.005336
      f-3     :     0.006720
 62 C s       :     2.787496  s :     2.787496
      pz      :     1.004495  p :     3.013441
      px      :     1.013572
      py      :     0.995374
      dz2     :     0.073022  d :     0.428052
      dxz     :     0.102911
      dyz     :     0.094418
      dx2y2   :     0.071005
      dxy     :     0.086696
      f0      :     0.009394  f :     0.048463
      f+1     :     0.005091
      f-1     :     0.007615
      f+2     :     0.008059
      f-2     :     0.005576
      f+3     :     0.004051
      f-3     :     0.008678
 63 C s       :     2.773887  s :     2.773887
      pz      :     1.009890  p :     3.027586
      px      :     1.007939
      py      :     1.009757
      dz2     :     0.118737  d :     0.426372
      dxz     :     0.075042
      dyz     :     0.093769
      dx2y2   :     0.073838
      dxy     :     0.064986
      f0      :     0.008497  f :     0.049346
      f+1     :     0.008536
      f-1     :     0.008631
      f+2     :     0.007260
      f-2     :     0.008021
      f+3     :     0.006045
      f-3     :     0.002356
 64 C s       :     2.787168  s :     2.787168
      pz      :     1.004318  p :     3.033730
      px      :     1.026472
      py      :     1.002940
      dz2     :     0.067992  d :     0.406179
      dxz     :     0.097622
      dyz     :     0.096295
      dx2y2   :     0.075816
      dxy     :     0.068455
      f0      :     0.007438  f :     0.044728
      f+1     :     0.003898
      f-1     :     0.009184
      f+2     :     0.005651
      f-2     :     0.007276
      f+3     :     0.005056
      f-3     :     0.006224
 65 H s       :     0.799273  s :     0.799273
      pz      :     0.017415  p :     0.071266
      px      :     0.028116
      py      :     0.025735
 66 H s       :     0.798208  s :     0.798208
      pz      :     0.019341  p :     0.061889
      px      :     0.028175
      py      :     0.014373
 67 H s       :     0.797881  s :     0.797881
      pz      :     0.013998  p :     0.066604
      px      :     0.035284
      py      :     0.017322
 68 H s       :     0.802447  s :     0.802447
      pz      :     0.023114  p :     0.062163
      px      :     0.014755
      py      :     0.024294
 69 H s       :     0.805156  s :     0.805156
      pz      :     0.014399  p :     0.056477
      px      :     0.021846
      py      :     0.020232
 70 H s       :     0.805329  s :     0.805329
      pz      :     0.023880  p :     0.065605
      px      :     0.025939
      py      :     0.015786
 71 H s       :     0.795222  s :     0.795222
      pz      :     0.015640  p :     0.067920
      px      :     0.021409
      py      :     0.030871
 72 H s       :     0.796020  s :     0.796020
      pz      :     0.013845  p :     0.060515
      px      :     0.033429
      py      :     0.013242
 73 H s       :     0.802039  s :     0.802039
      pz      :     0.022480  p :     0.056999
      px      :     0.020521
      py      :     0.013998
 74 H s       :     0.803704  s :     0.803704
      pz      :     0.021305  p :     0.073297
      px      :     0.034376
      py      :     0.017615
 75 C s       :     2.755105  s :     2.755105
      pz      :     1.009955  p :     3.034953
      px      :     1.001576
      py      :     1.023422
      dz2     :     0.087762  d :     0.440250
      dxz     :     0.089845
      dyz     :     0.106701
      dx2y2   :     0.089435
      dxy     :     0.066507
      f0      :     0.010244  f :     0.051222
      f+1     :     0.004479
      f-1     :     0.007638
      f+2     :     0.007582
      f-2     :     0.010200
      f+3     :     0.006539
      f-3     :     0.004542
 76 C s       :     2.765735  s :     2.765735
      pz      :     1.008523  p :     3.013944
      px      :     0.992158
      py      :     1.013264
      dz2     :     0.118030  d :     0.438295
      dxz     :     0.055338
      dyz     :     0.073140
      dx2y2   :     0.078631
      dxy     :     0.113156
      f0      :     0.006297  f :     0.050118
      f+1     :     0.004835
      f-1     :     0.008431
      f+2     :     0.006276
      f-2     :     0.009603
      f+3     :     0.006571
      f-3     :     0.008104
 77 C s       :     2.774978  s :     2.774978
      pz      :     1.011643  p :     3.018166
      px      :     1.002074
      py      :     1.004449
      dz2     :     0.099239  d :     0.430911
      dxz     :     0.116766
      dyz     :     0.055534
      dx2y2   :     0.094614
      dxy     :     0.064759
      f0      :     0.007555  f :     0.048094
      f+1     :     0.007331
      f-1     :     0.008476
      f+2     :     0.005771
      f-2     :     0.006437
      f+3     :     0.007163
      f-3     :     0.005361
 78 C s       :     2.779881  s :     2.779881
      pz      :     1.020413  p :     3.027711
      px      :     1.008348
      py      :     0.998950
      dz2     :     0.086822  d :     0.411578
      dxz     :     0.068862
      dyz     :     0.102548
      dx2y2   :     0.078233
      dxy     :     0.075113
      f0      :     0.008608  f :     0.046798
      f+1     :     0.008613
      f-1     :     0.005433
      f+2     :     0.006799
      f-2     :     0.005576
      f+3     :     0.004608
      f-3     :     0.007161
 79 C s       :     2.791530  s :     2.791530
      pz      :     1.007187  p :     3.019451
      px      :     1.006957
      py      :     1.005308
      dz2     :     0.087756  d :     0.394237
      dxz     :     0.085063
      dyz     :     0.068487
      dx2y2   :     0.060625
      dxy     :     0.092306
      f0      :     0.005206  f :     0.042780
      f+1     :     0.007343
      f-1     :     0.006378
      f+2     :     0.006138
      f-2     :     0.006032
      f+3     :     0.006326
      f-3     :     0.005356
 80 H s       :     0.796113  s :     0.796113
      pz      :     0.021758  p :     0.071184
      px      :     0.018317
      py      :     0.031109
 81 H s       :     0.798335  s :     0.798335
      pz      :     0.018153  p :     0.067396
      px      :     0.033465
      py      :     0.015778
 82 H s       :     0.797600  s :     0.797600
      pz      :     0.015355  p :     0.063714
      px      :     0.027858
      py      :     0.020501
 83 H s       :     0.802650  s :     0.802650
      pz      :     0.034709  p :     0.065296
      px      :     0.014587
      py      :     0.016000
 84 H s       :     0.798461  s :     0.798461
      pz      :     0.014819  p :     0.064913
      px      :     0.015564
      py      :     0.034530
 85 H s       :     0.803335  s :     0.803335
      pz      :     0.025282  p :     0.060298
      px      :     0.021743
      py      :     0.013272
 86 H s       :     0.804834  s :     0.804834
      pz      :     0.020167  p :     0.061312
      px      :     0.013705
      py      :     0.027440
 87 H s       :     0.805274  s :     0.805274
      pz      :     0.015618  p :     0.068888
      px      :     0.032225
      py      :     0.021045
 88 H s       :     0.806840  s :     0.806840
      pz      :     0.032129  p :     0.065762
      px      :     0.017661
      py      :     0.015972
 89 H s       :     0.797763  s :     0.797763
      pz      :     0.014113  p :     0.064213
      px      :     0.023364
      py      :     0.026736


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.1753     6.0000    -0.1753     3.9867     3.6773     0.3094
  1 C      6.2331     6.0000    -0.2331     3.9756     3.6600     0.3157
  2 C      6.2114     6.0000    -0.2114     3.9746     3.6602     0.3144
  3 C      6.2244     6.0000    -0.2244     3.9936     3.6786     0.3150
  4 C      6.2379     6.0000    -0.2379     3.9866     3.6669     0.3198
  5 H      0.9052     1.0000     0.0948     0.9928     0.9391     0.0537
  6 H      0.8949     1.0000     0.1051     0.9861     0.9395     0.0466
  7 H      0.8910     1.0000     0.1090     0.9764     0.9269     0.0496
  8 H      0.8920     1.0000     0.1080     0.9787     0.9277     0.0511
  9 H      0.8984     1.0000     0.1016     0.9782     0.9280     0.0502
 10 H      0.8856     1.0000     0.1144     0.9758     0.9246     0.0512
 11 H      0.8946     1.0000     0.1054     0.9747     0.9224     0.0523
 12 H      0.8812     1.0000     0.1188     0.9780     0.9273     0.0508
 13 H      0.8860     1.0000     0.1140     0.9775     0.9278     0.0497
 14 H      0.8891     1.0000     0.1109     0.9768     0.9261     0.0506
 15 C      6.2476     6.0000    -0.2476     3.9754     3.6480     0.3275
 16 C      6.2030     6.0000    -0.2030     3.9517     3.6352     0.3165
 17 C      6.2268     6.0000    -0.2268     3.9603     3.6388     0.3215
 18 C      6.2160     6.0000    -0.2160     3.9588     3.6379     0.3209
 19 C      6.2354     6.0000    -0.2354     3.9929     3.6735     0.3194
 20 H      0.8844     1.0000     0.1156     0.9759     0.9240     0.0519
 21 H      0.8716     1.0000     0.1284     0.9719     0.9208     0.0511
 22 H      0.8983     1.0000     0.1017     0.9900     0.9368     0.0531
 23 H      0.8825     1.0000     0.1175     0.9785     0.9292     0.0493
 24 H      0.9067     1.0000     0.0933     0.9800     0.9247     0.0553
 25 H      0.8848     1.0000     0.1152     0.9748     0.9252     0.0495
 26 H      0.8750     1.0000     0.1250     0.9745     0.9223     0.0523
 27 H      0.8908     1.0000     0.1092     0.9810     0.9305     0.0505
 28 H      0.8903     1.0000     0.1097     0.9819     0.9311     0.0508
 29 H      0.8778     1.0000     0.1222     0.9762     0.9272     0.0490
 30 C      6.1641     6.0000    -0.1641     3.9797     3.6620     0.3177
 31 C      6.2761     6.0000    -0.2761     3.9834     3.6568     0.3266
 32 C      6.2110     6.0000    -0.2110     3.9898     3.6711     0.3187
 33 C      6.1515     6.0000    -0.1515     3.9833     3.6645     0.3189
 34 C      6.2689     6.0000    -0.2689     4.0168     3.6927     0.3241
 35 H      0.9033     1.0000     0.0967     0.9980     0.9443     0.0537
 36 H      0.8895     1.0000     0.1105     0.9816     0.9313     0.0503
 37 H      0.8716     1.0000     0.1284     0.9647     0.9154     0.0493
 38 H      0.9002     1.0000     0.0998     0.9796     0.9281     0.0515
 39 H      0.8846     1.0000     0.1154     0.9746     0.9247     0.0499
 40 H      0.8874     1.0000     0.1126     0.9839     0.9339     0.0500
 41 H      0.9060     1.0000     0.0940     0.9952     0.9445     0.0507
 42 H      0.9251     1.0000     0.0749     1.0127     0.9561     0.0566
 43 H      0.8794     1.0000     0.1206     0.9745     0.9255     0.0490
 44 H      0.8842     1.0000     0.1158     0.9746     0.9229     0.0518
 45 C      6.2736     6.0000    -0.2736     3.9828     3.6616     0.3212
 46 C      6.1617     6.0000    -0.1617     3.9704     3.6642     0.3063
 47 C      6.2176     6.0000    -0.2176     3.9761     3.6667     0.3094
 48 C      6.2164     6.0000    -0.2164     3.9901     3.6726     0.3175
 49 C      6.1837     6.0000    -0.1837     3.9721     3.6515     0.3206
 50 H      0.8876     1.0000     0.1124     0.9764     0.9259     0.0506
 51 H      0.8794     1.0000     0.1206     0.9790     0.9310     0.0480
 52 H      0.8980     1.0000     0.1020     0.9819     0.9314     0.0505
 53 H      0.8964     1.0000     0.1036     0.9871     0.9402     0.0469
 54 H      0.9041     1.0000     0.0959     0.9789     0.9271     0.0518
 55 H      0.8897     1.0000     0.1103     0.9808     0.9302     0.0506
 56 H      0.8890     1.0000     0.1110     0.9789     0.9288     0.0501
 57 H      0.8904     1.0000     0.1096     0.9781     0.9271     0.0510
 58 H      0.9150     1.0000     0.0850     1.0042     0.9514     0.0528
 59 H      0.9012     1.0000     0.0988     0.9893     0.9381     0.0512
 60 C      6.2240     6.0000    -0.2240     3.9942     3.6727     0.3215
 61 C      6.1980     6.0000    -0.1980     3.9645     3.6463     0.3182
 62 C      6.2395     6.0000    -0.2395     3.9836     3.6631     0.3205
 63 C      6.1741     6.0000    -0.1741     3.9709     3.6594     0.3115
 64 C      6.2622     6.0000    -0.2622     4.0117     3.6873     0.3244
 65 H      0.8889     1.0000     0.1111     0.9840     0.9352     0.0487
 66 H      0.8793     1.0000     0.1207     0.9763     0.9247     0.0515
 67 H      0.8976     1.0000     0.1024     0.9831     0.9315     0.0516
 68 H      0.8880     1.0000     0.1120     0.9820     0.9305     0.0515
 69 H      0.8925     1.0000     0.1075     0.9784     0.9246     0.0538
 70 H      0.8979     1.0000     0.1021     0.9794     0.9281     0.0513
 71 H      0.8894     1.0000     0.1106     0.9832     0.9332     0.0500
 72 H      0.8923     1.0000     0.1077     0.9797     0.9273     0.0524
 73 H      0.9082     1.0000     0.0918     0.9881     0.9324     0.0556
 74 H      0.8705     1.0000     0.1295     0.9721     0.9248     0.0473
 75 C      6.2242     6.0000    -0.2242     3.9853     3.6779     0.3074
 76 C      6.1929     6.0000    -0.1929     3.9963     3.6853     0.3110
 77 C      6.2226     6.0000    -0.2226     4.0097     3.6949     0.3148
 78 C      6.2120     6.0000    -0.2120     3.9865     3.6679     0.3186
 79 C      6.2445     6.0000    -0.2445     3.9988     3.6704     0.3284
 80 H      0.8839     1.0000     0.1161     0.9728     0.9240     0.0488
 81 H      0.8909     1.0000     0.1091     0.9790     0.9295     0.0495
 82 H      0.8995     1.0000     0.1005     0.9756     0.9239     0.0518
 83 H      0.8850     1.0000     0.1150     0.9792     0.9294     0.0498
 84 H      0.8958     1.0000     0.1042     0.9769     0.9250     0.0519
 85 H      0.8878     1.0000     0.1122     0.9743     0.9218     0.0525
 86 H      0.8785     1.0000     0.1215     0.9750     0.9240     0.0509
 87 H      0.9087     1.0000     0.0913     0.9808     0.9282     0.0526
 88 H      0.8803     1.0000     0.1197     0.9743     0.9242     0.0501
 89 H      0.8930     1.0000     0.1070     0.9824     0.9284     0.0540

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9170 B(  0-C ,  4-C ) :   0.9117 B(  0-C ,  5-H ) :   0.9292 
B(  0-C ,  6-H ) :   0.9533 B(  1-C ,  2-C ) :   0.8996 B(  1-C ,  7-H ) :   0.9464 
B(  1-C ,  8-H ) :   0.9372 B(  2-C ,  3-C ) :   0.9242 B(  2-C ,  9-H ) :   0.9481 
B(  2-C , 10-H ) :   0.9314 B(  3-C ,  4-C ) :   0.9119 B(  3-C , 11-H ) :   0.9429 
B(  3-C , 12-H ) :   0.9313 B(  4-C , 13-H ) :   0.9430 B(  4-C , 14-H ) :   0.9376 
B( 15-C , 16-C ) :   0.9076 B( 15-C , 19-C ) :   0.9095 B( 15-C , 20-H ) :   0.9281 
B( 15-C , 21-H ) :   0.9401 B( 16-C , 17-C ) :   0.8898 B( 16-C , 22-H ) :   0.9449 
B( 16-C , 23-H ) :   0.9304 B( 17-C , 18-C ) :   0.9083 B( 17-C , 24-H ) :   0.9399 
B( 17-C , 25-H ) :   0.9364 B( 18-C , 19-C ) :   0.9155 B( 18-C , 26-H ) :   0.9355 
B( 18-C , 27-H ) :   0.9309 B( 19-C , 28-H ) :   0.9404 B( 19-C , 29-H ) :   0.9336 
B( 30-C , 31-C ) :   0.8993 B( 30-C , 34-C ) :   0.9223 B( 30-C , 35-H ) :   0.9430 
B( 30-C , 36-H ) :   0.9347 B( 31-C , 32-C ) :   0.8961 B( 31-C , 37-H ) :   0.9382 
B( 31-C , 38-H ) :   0.9473 B( 32-C , 33-C ) :   0.9211 B( 32-C , 39-H ) :   0.9395 
B( 32-C , 40-H ) :   0.9424 B( 33-C , 34-C ) :   0.9041 B( 33-C , 41-H ) :   0.9426 
B( 33-C , 42-H ) :   0.9315 B( 34-C , 43-H ) :   0.9402 B( 34-C , 44-H ) :   0.9454 
B( 45-C , 46-C ) :   0.9087 B( 45-C , 49-C ) :   0.9003 B( 45-C , 50-H ) :   0.9395 
B( 45-C , 51-H ) :   0.9453 B( 46-C , 47-C ) :   0.9238 B( 46-C , 52-H ) :   0.9380 
B( 46-C , 53-H ) :   0.9454 B( 47-C , 48-C ) :   0.9076 B( 47-C , 54-H ) :   0.9486 
B( 47-C , 55-H ) :   0.9365 B( 48-C , 49-C ) :   0.9073 B( 48-C , 56-H ) :   0.9447 
B( 48-C , 57-H ) :   0.9357 B( 49-C , 58-H ) :   0.9456 B( 49-C , 59-H ) :   0.9367 
B( 60-C , 61-C ) :   0.9240 B( 60-C , 64-C ) :   0.9180 B( 60-C , 65-H ) :   0.9395 
B( 60-C , 66-H ) :   0.9263 B( 61-C , 62-C ) :   0.9040 B( 61-C , 67-H ) :   0.9366 
B( 61-C , 68-H ) :   0.9390 B( 62-C , 63-C ) :   0.9205 B( 62-C , 69-H ) :   0.9405 
B( 62-C , 70-H ) :   0.9365 B( 63-C , 64-C ) :   0.9137 B( 63-C , 71-H ) :   0.9391 
B( 63-C , 72-H ) :   0.9325 B( 64-C , 73-H ) :   0.9315 B( 64-C , 74-H ) :   0.9409 
B( 75-C , 76-C ) :   0.9180 B( 75-C , 79-C ) :   0.9198 B( 75-C , 80-H ) :   0.9400 
B( 75-C , 81-H ) :   0.9390 B( 76-C , 77-C ) :   0.9313 B( 76-C , 82-H ) :   0.9408 
B( 76-C , 83-H ) :   0.9370 B( 77-C , 78-C ) :   0.9307 B( 77-C , 84-H ) :   0.9396 
B( 77-C , 85-H ) :   0.9310 B( 78-C , 79-C ) :   0.9035 B( 78-C , 86-H ) :   0.9309 
B( 78-C , 87-H ) :   0.9443 B( 79-C , 88-H ) :   0.9273 B( 79-C , 89-H ) :   0.9465 



-------
TIMINGS
-------

Total time                : 1802.787 sec
Integral trafo            :   18.846 sec (  1.0%)
FC preparation            :   39.540 sec (  2.2%)
I/O of integrals          :    0.592 sec (  0.0%)
K(i,j) Operators          :  101.104 sec (  5.6%)
T(i,j) pair energies      :    9.047 sec (  0.5%)
V-calculation             :    0.172 sec (  0.0%)
V**(-1/2)                 :    1.085 sec (  0.1%)
Gamma(ia|P)               :   92.872 sec (  5.2%)
Gamma-Trafo               :    6.727 sec (  0.4%)
D(virtual)                :    2.746 sec (  0.2%)
D(internal)               :  279.074 sec ( 15.5%)
W(virtual)                :    5.483 sec (  0.3%)
W(internal)               :  539.429 sec ( 29.9%)
L(virtual)                :   89.321 sec (  5.0%)
L(internal)               :    3.349 sec (  0.2%)
G(D)                      :   25.676 sec (  1.4%)
G(Z)                      :   26.765 sec (  1.5%)
Z-Vector Solution         :   57.222 sec (  3.2%)
3-Index Derivative        :  143.911 sec (  8.0%)
2-Index Derivative        :    1.201 sec (  0.1%)
Separable Gradient (RIJ)  :   24.171 sec (  1.3%)
Separable Gradient (COSX) :  178.974 sec (  9.9%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.278724397 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.04296006  -0.03262128  -0.04648121
  1:  -0.00513298  -0.00807813  -0.02187651
  2:  -0.00562991  -0.01603140   0.00967214
  3:   0.00218000   0.02678716  -0.00133342
  4:  -0.00762037  -0.02409677  -0.00022951
  5:   0.01074322   0.01483072  -0.00967107
  6:   0.03915363   0.03404440   0.04531412
  7:   0.00784821  -0.00376009   0.01350797
  8:  -0.00471891   0.00038526   0.00682529
  9:   0.01464357  -0.00329726  -0.00902812
 10:   0.00086355   0.01198595   0.00765614
 11:  -0.00632916  -0.00110639  -0.00096952
 12:  -0.00327307   0.00077147   0.01074055
 13:   0.01000110   0.00882328   0.00174375
 14:  -0.00987313  -0.00916584  -0.00517240
 15:  -0.00178781   0.02236289   0.00182000
 16:   0.00539050   0.01416132  -0.01740592
 17:   0.01613128  -0.03461587  -0.00109841
 18:  -0.00993881  -0.01121087  -0.00468612
 19:   0.01118811  -0.02823659   0.01803374
 20:   0.00760721  -0.01489164  -0.00182113
 21:  -0.00454923  -0.00068715   0.01427049
 22:  -0.00079714   0.00314292   0.00708329
 23:   0.01351162   0.01371822   0.01100169
 24:  -0.01787773   0.01445644  -0.00963030
 25:  -0.00505739   0.00343397  -0.00070815
 26:  -0.00540121   0.02392663  -0.00455683
 27:  -0.00225540  -0.00709424  -0.00642900
 28:   0.00204547   0.00579440  -0.00286044
 29:  -0.00936295  -0.00335387  -0.00139477
 30:  -0.01977035  -0.00539909   0.00202177
 31:   0.01999062   0.01519288  -0.00509849
 32:   0.01345637  -0.01925695   0.01477272
 33:   0.00519558  -0.00768065   0.02358798
 34:  -0.02390393   0.02724341   0.01214192
 35:   0.01373534   0.00195806  -0.01963899
 36:   0.00255971  -0.01274879   0.00367631
 37:   0.00805911   0.00303431  -0.00858635
 38:  -0.01893688   0.00880930   0.02098726
 39:  -0.00069311   0.00591710  -0.02303600
 40:  -0.01802211   0.00149262  -0.00660245
 41:   0.00056727   0.00727312  -0.01913315
 42:   0.00418738  -0.02249853  -0.00321445
 43:   0.01416742  -0.00960785   0.00175737
 44:   0.00137478   0.00428958   0.00150736
 45:  -0.03362239  -0.02199597   0.03095422
 46:   0.05255707   0.03374803   0.00485698
 47:  -0.01098379   0.02677531   0.00334098
 48:   0.01271819  -0.02145069  -0.00193087
 49:  -0.02372967   0.00608014  -0.01377543
 50:   0.00516745  -0.00710610  -0.00435340
 51:   0.01697034   0.01438452  -0.01280653
 52:  -0.01566998  -0.00405112  -0.00404734
 53:  -0.02837324  -0.04193386  -0.02154823
 54:  -0.01610724   0.01690789  -0.00867991
 55:   0.00648402   0.00488740   0.00351545
 56:   0.00410095  -0.00207693   0.00450669
 57:   0.01244817  -0.00326012  -0.00079790
 58:   0.00737860   0.00133419   0.01797872
 59:   0.00994954  -0.00016302   0.00384740
 60:  -0.02348626   0.04096101   0.00622206
 61:   0.00120413   0.01109059   0.00618467
 62:  -0.01260408  -0.00627955   0.01819315
 63:   0.02484666   0.00125741   0.01282943
 64:  -0.05825338   0.00077649  -0.01066312
 65:   0.00882851  -0.02207611  -0.01151659
 66:   0.02279700  -0.00764613   0.00504930
 67:  -0.00646628  -0.02172233  -0.00127094
 68:  -0.01642548   0.00884733  -0.00669557
 69:   0.02457420  -0.02174521  -0.00403878
 70:  -0.00052827   0.00943875   0.00389010
 71:   0.00792210   0.01207744  -0.01914767
 72:  -0.01787311   0.00854966  -0.00721868
 73:   0.01900315  -0.00808289   0.02270407
 74:   0.02583657  -0.00407656  -0.01282658
 75:  -0.00838754   0.00013406  -0.02476576
 76:   0.00871996  -0.04274651   0.00945450
 77:  -0.00240998  -0.02436972   0.03312761
 78:   0.00137343   0.02361689  -0.02313620
 79:  -0.02478370   0.00190149  -0.00813847
 80:  -0.01193743   0.02756305   0.00273371
 81:   0.01052731   0.00530035  -0.00399263
 82:  -0.00522152  -0.00684152   0.00419423
 83:  -0.00239170   0.00499482   0.00065429
 84:   0.00469418   0.00008893   0.00769437
 85:   0.01169073   0.00420086  -0.01349466
 86:   0.01104928   0.01677808   0.00461840
 87:  -0.01041213  -0.00429349   0.00544295
 88:   0.00699042   0.00006165   0.00669055
 89:   0.01158398  -0.00847582  -0.00132883

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.254585
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.278724397433
-------------------------   --------------------


                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (32.087633, 43.738971 29.920882)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.10469      -0.05034       0.16828
Nuclear contribution   :     -0.20887       0.00000      -0.18477
                        -----------------------------------------
Total Dipole Moment    :     -0.10418      -0.05034      -0.01648
                        -----------------------------------------
Magnitude (a.u.)       :      0.11687
Magnitude (Debye)      :      0.29707



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003624     0.001946     0.001744 
Rotational constants in MHz :   108.642521    58.351104    52.282507 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.068691    -0.073994     0.058874 
x,y,z [Debye]:    -0.174598    -0.188078     0.149645 

 

                         *** MP2 UNRELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (32.087633, 43.738971 29.920882)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.10472      -0.05041       0.16739
Nuclear contribution   :     -0.20887       0.00000      -0.18477
                        -----------------------------------------
Total Dipole Moment    :     -0.10415      -0.05041      -0.01738
                        -----------------------------------------
Magnitude (a.u.)       :      0.11701
Magnitude (Debye)      :      0.29740



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003624     0.001946     0.001744 
Rotational constants in MHz :   108.642521    58.351104    52.282507 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.068245    -0.074755     0.058690 
x,y,z [Debye]:    -0.173465    -0.190013     0.149179 

 

                           *** MP2 RELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (32.087633, 43.738971 29.920882)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.12029      -0.04649       0.15401
Nuclear contribution   :     -0.20887       0.00000      -0.18477
                        -----------------------------------------
Total Dipole Moment    :     -0.08857      -0.04649      -0.03076
                        -----------------------------------------
Magnitude (a.u.)       :      0.10465
Magnitude (Debye)      :      0.26601



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003624     0.001946     0.001744 
Rotational constants in MHz :   108.642521    58.351104    52.282507 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.052188    -0.078309     0.045790 
x,y,z [Debye]:    -0.132652    -0.199044     0.116388 

 

Timings for individual modules:

Sum of individual times         ...     2079.897 sec (=  34.665 min)
GTO integral calculation        ...        5.584 sec (=   0.093 min)   0.3 %
SCF iterations                  ...      267.987 sec (=   4.466 min)  12.9 %
MP2 module                      ...     1806.325 sec (=  30.105 min)  86.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 46 seconds 269 msec
